N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 376104
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(22,23)20-10-8-19(9-11-20)17(21)15-7-12-24-16-6-4-3-5-14(16)13-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: NDWTYQSETWDKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16810325
• LogD (pH = 7.4): 0.16810486
• Log P: 0.16810487
• 摩尔折射率: 95.3787 cm^3
• 极化性: 37.889378 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.39
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1