4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase编号: 406206
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C)CCOc2cc1)NCC1CNCCOC1
• Canonical SMILES: CC(=O)N1CCOc2c1cc(cc2)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C16H23N3O5S/c1-12(20)19-5-7-24-16-3-2-14(8-15(16)19)25(21,22)18-10-13-9-17-4-6-23-11-13/h2-3,8,13,17-18H,4-7,9-11H2,1H3
• InChIKey: YPMNPNZYIQPIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC传统名: 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
• 别名: 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.375299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1358895
• LogD (pH = 7.4): -3.0945435
• Log P: -1.2395538
• 摩尔折射率: 91.942 cm^3
• 极化性: 36.73817 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 3