N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 825344
• 分子式: C30H33N5O3
• 平均质量: 511.61472
• 单一同位素质量: 511.25833994
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1c(c(OC)ccc1)OC)C1CC1
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc3CCCc3cc2cc1CN(C(=O)Cn1nc(nc1C)C)C1CC1
• InChI: InChI=1S/C30H33N5O3/c1-18-31-19(2)35(33-18)17-28(36)34(24-11-12-24)16-23-14-22-13-20-7-5-8-21(20)15-26(22)32-29(23)25-9-6-10-27(37-3)30(25)38-4/h6,9-10,13-15,24H,5,7-8,11-12,16-17H2,1-4H3
• InChIKey: BMTWDDYTVSKFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.511043
• LogD (pH = 7.4): 4.5137243
• Log P: 4.513758
• 摩尔折射率: 157.2177 cm^3
• 极化性: 58.15007 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.0
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6