5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide

• ChemBase编号: 521651
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1[nH]ncc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H19N3O4S/c22-26(23,18-6-5-17(25-18)15-7-9-19-21-15)20-12-13-8-10-24-16-4-2-1-3-14(16)11-13/h1-7,9,13,20H,8,10-12H2,(H,19,21)
• InChIKey: KZGJCEKXILJYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide
• IUPAC传统名: 5-(2H-pyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide
• 别名: 5-(1H-pyrazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.200727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0145705
• LogD (pH = 7.4): 1.9591755
• Log P: 2.0153725
• 摩尔折射率: 96.6297 cm^3
• 极化性: 39.001377 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4