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

• ChemBase编号: 374534
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)Cc2occc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C31H33N3O5/c1-36-28-9-8-23(18-29(28)37-2)31(35)34(20-26-7-4-12-39-26)19-25-16-24-15-21-5-3-6-22(21)17-27(24)32-30(25)33-10-13-38-14-11-33/h4,7-9,12,15-18H,3,5-6,10-11,13-14,19-20H2,1-2H3
• InChIKey: JNRATMNBZLGXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3,4-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3,4-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}benzamide
• 别名: N-(2-furylmethyl)-3,4-dimethoxy-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.59328
• LogD (pH = 7.4): 5.1015053
• Log P: 5.11443
• 摩尔折射率: 150.0914 cm^3
• 极化性: 57.637775 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.03
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6