3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 661945
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12-19-15(20-25-12)11-18-26(23,24)14-5-2-4-13(10-14)16(22)21-8-3-6-17-7-9-21/h2,4-5,10,17-18H,3,6-9,11H2,1H3
• InChIKey: DOFSQVZGKVNGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.881414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0836003
• LogD (pH = 7.4): -1.4021697
• Log P: -0.35785526
• 摩尔折射率: 96.7853 cm^3
• 极化性: 36.866222 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: -0.87
• LOG S: -2.53
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4