3-(2-chlorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 531488
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1ccccc1)N(Cc1ncncc1)C
• Canonical SMILES: O=C(N(Cc1ccncn1)C)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O/c1-25(14-17-11-12-23-15-24-17)21(26)13-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)22/h2-12,15,19H,13-14H2,1H3
• InChIKey: HXNDNXYKUXHSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: 3-(2-chlorophenyl)-N-methyl-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6032517
• LogD (pH = 7.4): 3.6032743
• Log P: 3.6032746
• 摩尔折射率: 103.7853 cm^3
• 极化性: 40.001205 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6