N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-sulfonamide

• ChemBase编号: 598638
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H27N3O3S/c1-18(2)24(21,22)20-10-8-19(9-11-20)14-15-7-12-23-17-6-4-3-5-16(17)13-15/h3-6,15H,7-14H2,1-2H3
• InChIKey: BMRNWKRVEUIWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7424229
• LogD (pH = 7.4): 0.73650426
• Log P: 0.94199157
• 摩尔折射率: 95.6503 cm^3
• 极化性: 38.09768 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2