N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 730481
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(18-8-12-24(21,22)19-9-3-4-10-19)15-7-11-23-16-6-2-1-5-14(16)13-15/h1-2,5-6,15H,3-4,7-13H2,(H,18,20)
• InChIKey: BOTUCFOKNOUOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2446785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68264264
• LogD (pH = 7.4): 0.6826427
• Log P: 0.6826427
• 摩尔折射率: 91.5477 cm^3
• 极化性: 36.35993 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4