N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 676243
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N(CC1OCCCC1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CC1CCCCO1)C)N1CCOCC1
• InChI: InChI=1S/C18H26N2O5S/c1-19(14-16-6-2-3-10-25-16)26(22,23)17-7-4-5-15(13-17)18(21)20-8-11-24-12-9-20/h4-5,7,13,16H,2-3,6,8-12,14H2,1H3
• InChIKey: LWCFLKIJPSYVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-(oxan-2-ylmethyl)benzenesulfonamide
• 别名: N-methyl-3-(morpholin-4-ylcarbonyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96927834
• LogD (pH = 7.4): 0.9692784
• Log P: 0.9692784
• 摩尔折射率: 98.8113 cm^3
• 极化性: 38.6865 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: 0.12
• LOG S: -3.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4