N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 850648
• 分子式: C31H31N3O4S
• 平均质量: 541.66054
• 单一同位素质量: 541.20352749
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C31H31N3O4S/c35-30(13-22-6-11-39-19-22)34(17-21-4-5-28-29(12-21)38-20-37-28)18-26-15-25-14-23-2-1-3-24(23)16-27(25)32-31(26)33-7-9-36-10-8-33/h4-6,11-12,14-16,19H,1-3,7-10,13,17-18,20H2
• InChIKey: QMDSDAALQYQAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2321587
• LogD (pH = 7.4): 5.7404394
• Log P: 5.7533665
• 摩尔折射率: 151.6982 cm^3
• 极化性: 58.906986 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.34
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7