N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 758863
• 分子式: C28H26N2O4S
• 平均质量: 486.58204
• 单一同位素质量: 486.16132832
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C28H26N2O4S/c1-18-6-7-19-13-21(27(29-23(19)12-18)26-5-3-11-35-26)15-30(16-22-4-2-10-32-22)28(31)20-8-9-24-25(14-20)34-17-33-24/h3,5-9,11-14,22H,2,4,10,15-17H2,1H3
• InChIKey: AKUKCEJTKLRQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.517845
• LogD (pH = 7.4): 5.5188212
• Log P: 5.5188336
• 摩尔折射率: 134.1806 cm^3
• 极化性: 54.220604 Å^3
• 极化表面积: 60.89 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: 5.4
• LOG S: -5.99
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6