7-methyl-3-{[(propan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 752948
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1cnccc1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O/c1-14(2)23(12-16-5-4-8-21-11-16)13-18-10-17-7-6-15(3)9-19(17)22-20(18)24/h4-11,14H,12-13H2,1-3H3,(H,22,24)
• InChIKey: IJCYFFOOPSSKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[(propan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[isopropyl(pyridin-3-ylmethyl)amino]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[isopropyl(pyridin-3-ylmethyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4843781
• LogD (pH = 7.4): 2.2557418
• Log P: 3.2142732
• 摩尔折射率: 99.8021 cm^3
• 极化性: 37.362488 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5