2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]sulfonyl}benzonitrile

• ChemBase编号: 635409
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)CC1CC1)C(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)17-13-21(10-9-19(23)22(17)12-15-7-8-15)26(24,25)18-6-4-3-5-16(18)11-20/h3-6,14-15,17H,7-10,12-13H2,1-2H3
• InChIKey: DXNYFWNIPCOLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-ylsulfonyl]benzonitrile
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]sulfonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1512525
• LogD (pH = 7.4): 2.151253
• Log P: 2.151253
• 摩尔折射率: 99.5179 cm^3
• 极化性: 39.306355 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.67
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4