7-methoxy-3-[(4-propyl-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 496543
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H27N3O2/c1-3-7-21-8-4-9-22(11-10-21)14-16-12-15-5-6-17(24-2)13-18(15)20-19(16)23/h5-6,12-13H,3-4,7-11,14H2,1-2H3,(H,20,23)
• InChIKey: MDZOTCWZQBVPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[(4-propyl-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-[(4-propyl-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-methoxy-3-[(4-propyl-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.19747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5149304
• LogD (pH = 7.4): -0.2923798
• Log P: 2.0494065
• 摩尔折射率: 99.7891 cm^3
• 极化性: 37.568943 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.16
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5