N,N-diethyl-3-{methyl[2-(oxan-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 460700
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)CC)ccc1)N(CCC1OCCCC1)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(CCC1CCCCO1)C)CC
• InChI: InChI=1S/C19H30N2O4S/c1-4-21(5-2)19(22)16-9-8-11-18(15-16)26(23,24)20(3)13-12-17-10-6-7-14-25-17/h8-9,11,15,17H,4-7,10,12-14H2,1-3H3
• InChIKey: QDOSCTIWFKHJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{methyl[2-(oxan-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-diethyl-3-{methyl[2-(oxan-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N,N-diethyl-3-({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9613544
• LogD (pH = 7.4): 1.9613545
• Log P: 1.9613545
• 摩尔折射率: 104.0994 cm^3
• 极化性: 40.515278 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7