7-methyl-3-(pyrrolidin-1-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 819522
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1
• InChI: InChI=1S/C15H18N2O/c1-11-4-5-12-9-13(10-17-6-2-3-7-17)15(18)16-14(12)8-11/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,16,18)
• InChIKey: CKXHYYZYYBRJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(pyrrolidin-1-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one
• 别名: 7-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.55951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.81855494
• LogD (pH = 7.4): 0.8105702
• Log P: 2.3398871
• 摩尔折射率: 75.72 cm^3
• 极化性: 27.928404 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.21
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2