3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 743379
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCC2)ccc1)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1=CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C19H26N2O4S/c22-19(20-14-17-9-5-11-25-17)16-8-4-10-18(12-16)26(23,24)21-13-15-6-2-1-3-7-15/h4,6,8,10,12,17,21H,1-3,5,7,9,11,13-14H2,(H,20,22)
• InChIKey: HCGQUYKMSHJZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-[(cyclohex-1-en-1-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-{[(cyclohex-1-en-1-ylmethyl)amino]sulfonyl}-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.870659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.082499
• LogD (pH = 7.4): 2.081216
• Log P: 2.0825155
• 摩尔折射率: 101.8604 cm^3
• 极化性: 39.549877 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6