N-{2-[(2-tert-butyl-4-hydroxypyrimidin-5-yl)formamido]ethyl}-2-chlorobenzamide

• ChemBase编号: 687843
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: n1c(c(C(=O)NCCNC(=O)c2c(Cl)cccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-18(2,3)17-22-10-12(16(26)23-17)15(25)21-9-8-20-14(24)11-6-4-5-7-13(11)19/h4-7,10H,8-9H2,1-3H3,(H,20,24)(H,21,25)(H,22,23,26)
• InChIKey: SYGRCXNDGXSDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-tert-butyl-4-hydroxypyrimidin-5-yl)formamido]ethyl}-2-chlorobenzamide
• IUPAC传统名: N-{2-[(2-tert-butyl-4-hydroxypyrimidin-5-yl)formamido]ethyl}-2-chlorobenzamide
• 别名: 2-tert-butyl-N-{2-[(2-chlorobenzoyl)amino]ethyl}-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.887234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.712624
• LogD (pH = 7.4): 3.7124903
• Log P: 3.7126276
• 摩尔折射率: 100.1875 cm^3
• 极化性: 37.342224 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6