N-[2-(N-methylmethanesulfonamido)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 586824
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N(CCNC(=O)c1oc(cc1)CN1CCCC1)C)C
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O4S/c1-16(22(2,19)20)10-7-15-14(18)13-6-5-12(21-13)11-17-8-3-4-9-17/h5-6H,3-4,7-11H2,1-2H3,(H,15,18)
• InChIKey: UXNRYAGDPWPSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2567084
• LogD (pH = 7.4): -1.5063289
• Log P: -0.88441813
• 摩尔折射率: 84.2765 cm^3
• 极化性: 32.799923 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.92
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6