4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 741701
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: N1(C(CN(C(=O)c2ccc(S(=O)(=O)N)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H27N3O4S/c1-13(2)17-12-21(10-9-18(23)22(17)11-14-3-4-14)19(24)15-5-7-16(8-6-15)27(20,25)26/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H2,20,25,26)
• InChIKey: XRWLSZWYTHAIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1457826
• LogD (pH = 7.4): 1.1446979
• Log P: 1.1457971
• 摩尔折射率: 102.8747 cm^3
• 极化性: 40.334724 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.55
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5