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

• ChemBase编号: 632110
• 分子式: C28H26FN3O4S
• 平均质量: 519.5871432
• 单一同位素质量: 519.16280555
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C28H26FN3O4S/c1-18-6-11-37-26(18)28(33)32(15-19-2-5-24-25(12-19)36-17-35-24)16-21-13-20-3-4-22(29)14-23(20)30-27(21)31-7-9-34-10-8-31/h2-6,11-14H,7-10,15-17H2,1H3
• InChIKey: PTBSNCMIXDGOEX-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.458382
• LogD (pH = 7.4): 5.5527277
• Log P: 5.554078
• 摩尔折射率: 139.8073 cm^3
• 极化性: 53.666866 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.57
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6