N-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 619971
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H20ClFN4O/c19-16-11-15(4-5-17(16)20)22-18(25)24-8-2-7-23(9-10-24)13-14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10,13H2,(H,22,25)
• InChIKey: RTBPCLCCPRNPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58449554
• LogD (pH = 7.4): 2.181318
• Log P: 2.4853895
• 摩尔折射率: 97.7835 cm^3
• 极化性: 36.626957 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3