3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 325730
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-25-18-6-7-19-15(10-18)9-16(20(24)22-19)13-23(17-4-5-17)12-14-3-2-8-21-11-14/h2-3,6-11,17H,4-5,12-13H2,1H3,(H,22,24)
• InChIKey: QRGXFIJBYMZEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024167674
• LogD (pH = 7.4): 1.702637
• Log P: 2.235362
• 摩尔折射率: 99.2679 cm^3
• 极化性: 37.366474 Å^3
• 极化表面积: 54.46 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: 2.36
• LOG S: -2.36
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6