N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 404063
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCO1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C29H35N3O2/c1-20-7-4-10-23(15-20)28-25(17-24-16-21-8-5-9-22(21)18-26(24)30-28)19-32(13-12-31(2)3)29(33)27-11-6-14-34-27/h4,7,10,15-18,27H,5-6,8-9,11-14,19H2,1-3H3
• InChIKey: QHIAQWFISKXIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.896418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4488182
• LogD (pH = 7.4): 4.216685
• Log P: 5.315651
• 摩尔折射率: 137.2386 cm^3
• 极化性: 55.49834 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -4.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6