N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 707557
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C17H22N2O3S/c1-21-15(16-5-4-10-23-16)11-18-17(20)14-7-6-13(22-14)12-19-8-2-3-9-19/h4-7,10,15H,2-3,8-9,11-12H2,1H3,(H,18,20)
• InChIKey: WYWMVADNHWMZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.875642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34698495
• LogD (pH = 7.4): 1.4033673
• Log P: 2.0251503
• 摩尔折射率: 90.6014 cm^3
• 极化性: 34.52767 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.11
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7