3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 578689
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCc1nonc1C)Cc1ncccc1
• Canonical SMILES: Cc1nonc1CNCc1cc2cc3CCCc3cc2n(c1=O)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O2/c1-15-21(27-30-26-15)13-24-12-19-10-18-9-16-5-4-6-17(16)11-22(18)28(23(19)29)14-20-7-2-3-8-25-20/h2-3,7-11,24H,4-6,12-14H2,1H3
• InChIKey: VSNXHFZHVGKQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(pyridin-2-ylmethyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(2-pyridinylmethyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8906022
• LogD (pH = 7.4): 1.9617965
• Log P: 2.023805
• 摩尔折射率: 114.8262 cm^3
• 极化性: 43.002987 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6