N-benzyl-7-methoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonamide

• ChemBase编号: 857959
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(N1CCc2c(CC1)ccc(c2)OC)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O3S/c1-20(15-16-6-4-3-5-7-16)25(22,23)21-12-10-17-8-9-19(24-2)14-18(17)11-13-21/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: SWRPIZWPQKPEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-methoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonamide
• IUPAC传统名: N-benzyl-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonamide
• 别名: N-benzyl-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3H-3-benzazepine-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5232244
• LogD (pH = 7.4): 2.523225
• Log P: 2.523225
• 摩尔折射率: 100.1814 cm^3
• 极化性: 39.58806 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3