4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 345063
• 分子式: C14H18Cl2N2O4S
• 平均质量: 381.27472
• 单一同位素质量: 380.03643343
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H18Cl2N2O4S/c15-11-4-3-10(8-12(11)16)13-9-18(5-6-22-13)14(19)2-1-7-23(17,20)21/h3-4,8,13H,1-2,5-7,9H2,(H2,17,20,21)
• InChIKey: HNKJOSONABKVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0348352
• LogD (pH = 7.4): 1.0348163
• Log P: 1.0348356
• 摩尔折射率: 88.3122 cm^3
• 极化性: 35.485 Å^3
• 极化表面积: 89.7 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: 1.82
• LOG S: -3.53
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5