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

• ChemBase编号: 759718
• 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)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O4S/c1-20-7-12-39-29(20)31(35)34(17-21-5-6-27-28(13-21)38-19-37-27)18-25-15-24-14-22-3-2-4-23(22)16-26(24)32-30(25)33-8-10-36-11-9-33/h5-7,12-16H,2-4,8-11,17-19H2,1H3
• InChIKey: VSIIGUOQFZALKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.897908
• LogD (pH = 7.4): 6.4061375
• Log P: 6.4190617
• 摩尔折射率: 152.4721 cm^3
• 极化性: 58.62613 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: 5.45
• LOG S: -6.53
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6