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

• ChemBase编号: 366203
• 分子式: C31H37N3O5
• 平均质量: 531.64258
• 单一同位素质量: 531.2733213
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C31H37N3O5/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/h8-9,15-18,26H,3-7,10-14,19-20H2,1-2H3
• InChIKey: NCIRUYOYOAMAMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.227092
• LogD (pH = 7.4): 4.735372
• Log P: 4.748299
• 摩尔折射率: 151.3426 cm^3
• 极化性: 58.51206 Å^3
• 极化表面积: 73.36 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: 5.08
• LOG S: -5.41
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6