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

• ChemBase编号: 724411
• 分子式: C28H30ClN5O2
• 平均质量: 504.0231
• 单一同位素质量: 503.20880291
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1ccc(cc1)Cl)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(nc1C)C)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C28H30ClN5O2/c1-18-30-19(2)34(32-18)17-27(35)33(11-12-36-3)16-24-14-23-13-21-5-4-6-22(21)15-26(23)31-28(24)20-7-9-25(29)10-8-20/h7-10,13-15H,4-6,11-12,16-17H2,1-3H3
• InChIKey: MDXWDORGGBJTNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.86
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.9019766
• LogD (pH = 7.4): 4.9150953
• Log P: 4.915265
• 摩尔折射率: 152.9284 cm^3
• 极化性: 56.384514 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 5