N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 466664
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)CCc1ccncc1)(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H26N2O2/c1-17-4-2-5-19(14-17)15-23(16-20-6-3-13-25-20)21(24)8-7-18-9-11-22-12-10-18/h2,4-5,9-12,14,20H,3,6-8,13,15-16H2,1H3
• InChIKey: OAKZOOGHOKUGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: N-(3-methylbenzyl)-3-pyridin-4-yl-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0182178
• LogD (pH = 7.4): 3.1330423
• Log P: 3.1347835
• 摩尔折射率: 99.3338 cm^3
• 极化性: 38.533894 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7