N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 520927
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H20F2N4O/c19-14-10-15(20)12-17(11-14)22-18(25)24-7-3-6-23(8-9-24)13-16-4-1-2-5-21-16/h1-2,4-5,10-12H,3,6-9,13H2,(H,22,25)
• InChIKey: VAUBJUVKJQVTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3,5-difluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.465974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9587789
• LogD (pH = 7.4): 2.0392678
• Log P: 2.1055186
• 摩尔折射率: 92.6729 cm^3
• 极化性: 34.410404 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: 2.0
• LOG S: -2.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3