N-(furan-2-ylmethyl)-N-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 584969
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(sc(C2N(C3CCOCC3)CCC2)cc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCOCC1)N(Cc1ccco1)C
• InChI: InChI=1S/C20H26N2O3S/c1-21(14-16-4-3-11-25-16)20(23)19-7-6-18(26-19)17-5-2-10-22(17)15-8-12-24-13-9-15/h3-4,6-7,11,15,17H,2,5,8-10,12-14H2,1H3
• InChIKey: FUBMMMZIRBGMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-N-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6717885
• LogD (pH = 7.4): 0.9699197
• Log P: 2.4694262
• 摩尔折射率: 102.8367 cm^3
• 极化性: 39.32451 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5