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

• ChemBase编号: 392760
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: n1c(c(CN(C(=O)CC)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)CCN(C)C
• InChI: InChI=1S/C27H33N3O/c1-5-26(31)30(13-12-29(3)4)18-24-16-23-15-20-9-7-10-21(20)17-25(23)28-27(24)22-11-6-8-19(2)14-22/h6,8,11,14-17H,5,7,9-10,12-13,18H2,1-4H3
• InChIKey: NUVMMCXZAHSJSR-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}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7056692
• LogD (pH = 7.4): 4.4735265
• Log P: 5.5725546
• 摩尔折射率: 128.1258 cm^3
• 极化性: 51.90985 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 5.41
• LOG S: -4.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5