N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 644970
• 分子式: C30H29FN4O5
• 平均质量: 544.5734632
• 单一同位素质量: 544.21219827
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCOCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C30H29FN4O5/c1-18-11-24(29(36)32-19(18)2)30(37)35(15-20-3-6-26-27(12-20)40-17-39-26)16-22-13-21-4-5-23(31)14-25(21)33-28(22)34-7-9-38-10-8-34/h3-6,11-14H,7-10,15-17H2,1-2H3,(H,32,36)
• InChIKey: NWUWPZYUEWQOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002437
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4507878
• LogD (pH = 7.4): 3.5450392
• Log P: 3.5464857
• 摩尔折射率: 148.7827 cm^3
• 极化性: 56.749157 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.65
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 6