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

• ChemBase编号: 652283
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H21N3O/c1-12-9-17(21-7-5-18(22)19-6-8-21)20-16-11-14-4-2-3-13(14)10-15(12)16/h9-11H,2-8H2,1H3,(H,19,22)
• InChIKey: LXNYRMFCCLSLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9548135
• LogD (pH = 7.4): 3.168318
• Log P: 3.3147132
• 摩尔折射率: 88.1777 cm^3
• 极化性: 34.176327 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1