N-(2-chloro-4-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 416858
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H20ClFN4O/c1-13-12-21-6-5-17(13)23-7-2-8-24(10-9-23)18(25)22-16-4-3-14(20)11-15(16)19/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)
• InChIKey: OBZRJVFPXSLASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-chloro-4-fluorophenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1809921
• LogD (pH = 7.4): 2.241185
• Log P: 3.165458
• 摩尔折射率: 98.7106 cm^3
• 极化性: 36.169525 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2