3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 671057
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O2/c1-22-8-7-20-18(22)12-23(15-3-4-15)11-14-9-13-10-16(25-2)5-6-17(13)21-19(14)24/h5-10,15H,3-4,11-12H2,1-2H3,(H,21,24)
• InChIKey: UAASQOBFVNTNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-6-methoxy-1H-quinolin-2-one
• 别名: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5792202
• LogD (pH = 7.4): 1.5642226
• Log P: 1.6314071
• 摩尔折射率: 98.6033 cm^3
• 极化性: 36.84045 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6