3-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 637996
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12-19-15(20-25-12)11-18-16(22)13-4-2-5-14(10-13)26(23,24)21-8-3-6-17-7-9-21/h2,4-5,10,17H,3,6-9,11H2,1H3,(H,18,22)
• InChIKey: BUCWZVRSHQPHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(1,4-diazepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-(1,4-diazepan-1-ylsulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.598036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6338594
• LogD (pH = 7.4): -0.881554
• Log P: -0.1548839
• 摩尔折射率: 96.7853 cm^3
• 极化性: 36.866306 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.43
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4