1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 666338
• 分子式: C24H24ClN3O
• 平均质量: 405.91986
• 单一同位素质量: 405.16079008
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(=O)NCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O/c25-21-6-4-16(5-7-21)24-20(15-28-10-8-23(29)26-9-11-28)13-19-12-17-2-1-3-18(17)14-22(19)27-24/h4-7,12-14H,1-3,8-11,15H2,(H,26,29)
• InChIKey: WWQNFWRFCXPNDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6992204
• LogD (pH = 7.4): 3.4230359
• Log P: 4.6773076
• 摩尔折射率: 116.5061 cm^3
• 极化性: 47.49479 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3