N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 363988
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: N1(C(=O)CCC1=O)CCOc1ccc(CN(C(=O)c2sccc2)CC2OCCC2)cc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccc(cc1)OCCN1C(=O)CCC1=O)CC1CCCO1
• InChI: InChI=1S/C23H26N2O5S/c26-21-9-10-22(27)25(21)11-13-30-18-7-5-17(6-8-18)15-24(16-19-3-1-12-29-19)23(28)20-4-2-14-31-20/h2,4-8,14,19H,1,3,9-13,15-16H2
• InChIKey: HGKUCEFQSNPETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-[2-(2,5-dioxo-1-pyrrolidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.22819
• LogD (pH = 7.4): 2.22819
• Log P: 2.22819
• 摩尔折射率: 116.3593 cm^3
• 极化性: 44.777454 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9