N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 342044
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-13-11-15(16(26-2)12-14(13)19)22-18(25)24-8-4-7-23(9-10-24)17-20-5-3-6-21-17/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,25)
• InChIKey: YQEKLMWLRCTWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8358498
• LogD (pH = 7.4): 2.837991
• Log P: 2.8380327
• 摩尔折射率: 103.7246 cm^3
• 极化性: 38.11959 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.87
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3