5-ethyl-N-(2-methanesulfonamidoethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 626375
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: c1(cc(oc1CC)C(=O)NCCNS(=O)(=O)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H25N3O4S/c1-3-13-12(11-18-8-4-5-9-18)10-14(22-13)15(19)16-6-7-17-23(2,20)21/h10,17H,3-9,11H2,1-2H3,(H,16,19)
• InChIKey: VXXYMNGGBHVUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(2-methanesulfonamidoethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-methanesulfonamidoethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-{2-[(methylsulfonyl)amino]ethyl}-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.523641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8891716
• LogD (pH = 7.4): -1.1161176
• Log P: -0.30601162
• 摩尔折射率: 89.176 cm^3
• 极化性: 34.55496 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.59
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7