N-methyl-3-[methyl(quinolin-2-ylmethyl)amino]butanamide

• ChemBase编号: 550424
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c2c(ccc1CN(C(CC(=O)NC)C)C)cccc2
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc2c(n1)cccc2)C)C
• InChI: InChI=1S/C16H21N3O/c1-12(10-16(20)17-2)19(3)11-14-9-8-13-6-4-5-7-15(13)18-14/h4-9,12H,10-11H2,1-3H3,(H,17,20)
• InChIKey: VOQPMTAEVOHFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl(quinolin-2-ylmethyl)amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl(quinolin-2-ylmethyl)amino]butanamide
• 别名: N-methyl-3-[methyl(quinolin-2-ylmethyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.97695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8542527
• LogD (pH = 7.4): 0.9175371
• Log P: 1.7020737
• 摩尔折射率: 79.9215 cm^3
• 极化性: 32.60858 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: 1.62
• LOG S: -2.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5