3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase编号: 744715
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O5S/c22-19-12-26-18-6-5-15(10-16(18)21-19)27(23,24)20-11-13-7-8-25-17-4-2-1-3-14(17)9-13/h1-6,10,13,20H,7-9,11-12H2,(H,21,22)
• InChIKey: LPRMPQLOMHVAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC传统名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-sulfonamide
• 别名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.260093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7757857
• LogD (pH = 7.4): 1.7752588
• Log P: 1.7757925
• 摩尔折射率: 101.0515 cm^3
• 极化性: 39.225 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.06
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 3