N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 368934
• 分子式: C26H24N2O4S
• 平均质量: 460.54476
• 单一同位素质量: 460.14567826
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(CN(C(=O)c2sccc2)C2CC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2)c1cccs1
• InChI: InChI=1S/C26H24N2O4S/c29-24-21-5-1-2-6-22(21)25(30)27(24)14-4-15-32-20-12-8-18(9-13-20)17-28(19-10-11-19)26(31)23-7-3-16-33-23/h1-3,5-9,12-13,16,19H,4,10-11,14-15,17H2
• InChIKey: IOGBYRQYVVHDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.02202
• LogD (pH = 7.4): 4.02202
• Log P: 4.02202
• 摩尔折射率: 127.2146 cm^3
• 极化性: 47.676144 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.9
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9