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

• ChemBase编号: 359375
• 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)c2c(c(OC)ccc2)OC)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C31H37N3O5/c1-36-28-10-4-9-26(29(28)37-2)31(35)34(20-25-8-5-13-39-25)19-24-17-23-16-21-6-3-7-22(21)18-27(23)32-30(24)33-11-14-38-15-12-33/h4,9-10,16-18,25H,3,5-8,11-15,19-20H2,1-2H3
• InChIKey: XWCNJIUSMHMXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2,3-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: 58.514763 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: -5.92
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6