5-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 688811
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: s1c(C2N(Cc3oc(cc3)c3ccc(cc3)OC)CCC2)ccc1C(=O)N
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H22N2O3S/c1-25-15-6-4-14(5-7-15)18-9-8-16(26-18)13-23-12-2-3-17(23)19-10-11-20(27-19)21(22)24/h4-11,17H,2-3,12-13H2,1H3,(H2,22,24)
• InChIKey: NCLPQRJFJRSIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9994559
• LogD (pH = 7.4): 2.7640448
• Log P: 3.4704432
• 摩尔折射率: 106.0447 cm^3
• 极化性: 41.75214 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.31
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6