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

• ChemBase编号: 489038
• 分子式: C28H28ClN3O2S
• 平均质量: 506.05882
• 单一同位素质量: 505.15907583
• SMILES: n1c(c(CN(C(=O)Cc2nc(sc2)C)CCOC)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(=O)Cc1csc(n1)C)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O2S/c1-18-30-25(17-35-18)15-27(33)32(10-11-34-2)16-23-13-22-12-20-4-3-5-21(20)14-26(22)31-28(23)19-6-8-24(29)9-7-19/h6-9,12-14,17H,3-5,10-11,15-16H2,1-2H3
• InChIKey: ZKNORCARCHMERP-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}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8852296
• LogD (pH = 7.4): 5.898893
• Log P: 5.89907
• 摩尔折射率: 140.2859 cm^3
• 极化性: 56.46665 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.48
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7