N-(1-benzothiophen-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 818395
• 分子式: C26H26N2O2S2
• 平均质量: 462.62684
• 单一同位素质量: 462.14357008
• SMILES: s1c(cc2c1cccc2)CNC(=O)COc1c(cc(c2sccc2)cc1)CN1CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCCC1)c1cccs1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H26N2O2S2/c29-26(27-16-22-15-19-6-1-2-7-25(19)32-22)18-30-23-10-9-20(24-8-5-13-31-24)14-21(23)17-28-11-3-4-12-28/h1-2,5-10,13-15H,3-4,11-12,16-18H2,(H,27,29)
• InChIKey: GXHSABIBDDHQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-[2-(1-pyrrolidinylmethyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.800926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.343036
• LogD (pH = 7.4): 4.0950236
• Log P: 5.214796
• 摩尔折射率: 131.1713 cm^3
• 极化性: 53.125916 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.97
• LOG S: -6.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8