N-methyl-3-(morpholine-4-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 816672
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N(CC1COCC1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CC1COCC1)C)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-18(12-14-5-8-24-13-14)25(21,22)16-4-2-3-15(11-16)17(20)19-6-9-23-10-7-19/h2-4,11,14H,5-10,12-13H2,1H3
• InChIKey: ZVFWAWFINJZKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
• 别名: N-methyl-3-(morpholin-4-ylcarbonyl)-N-(tetrahydrofuran-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.124895535
• LogD (pH = 7.4): 0.124895595
• Log P: 0.124895595
• 摩尔折射率: 94.5493 cm^3
• 极化性: 36.85635 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.81
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4