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

• ChemBase编号: 502383
• 分子式: C30H29N3O5
• 平均质量: 511.56836
• 单一同位素质量: 511.21072104
• SMILES: c1(c(CN(C(=O)c2occc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C30H29N3O5/c34-30(27-5-2-10-36-27)33(17-20-6-7-26-28(13-20)38-19-37-26)18-24-15-23-14-21-3-1-4-22(21)16-25(23)31-29(24)32-8-11-35-12-9-32/h2,5-7,10,13-16H,1,3-4,8-9,11-12,17-19H2
• InChIKey: KKHGDPCRAPDIOU-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}furan-2-carboxamide
• 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}furan-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.531855
• LogD (pH = 7.4): 5.040081
• Log P: 5.0530057
• 摩尔折射率: 142.9319 cm^3
• 极化性: 55.074207 Å^3
• 极化表面积: 77.27 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: 0
• Log P: 4.35
• LOG S: -4.51
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6