N-[(2-chloropyridin-3-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 754678
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2c(nccc2)Cl)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-5-6-13(10-15(12)23-9-8-21-18(23)25)17(24)22(2)11-14-4-3-7-20-16(14)19/h3-7,10H,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: PYZPYVDEMVRHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9360533
• LogD (pH = 7.4): 1.936064
• Log P: 1.9360642
• 摩尔折射率: 97.8761 cm^3
• 极化性: 36.395626 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4