2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 363830
• 分子式: C31H34N2O5S
• 平均质量: 546.67706
• 单一同位素质量: 546.2188432
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCCC2)c(OCC(=O)NCc2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN2CCCC2)c2csc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C31H34N2O5S/c1-35-27-14-21(15-28(36-2)31(27)37-3)17-32-30(34)19-38-26-11-10-22(16-23(26)18-33-12-6-7-13-33)25-20-39-29-9-5-4-8-24(25)29/h4-5,8-11,14-16,20H,6-7,12-13,17-19H2,1-3H3,(H,32,34)
• InChIKey: DBPSEROHLLYLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(1-pyrrolidinylmethyl)phenoxy]-N-(3,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.153464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7418314
• LogD (pH = 7.4): 3.4154727
• Log P: 4.832195
• 摩尔折射率: 153.8869 cm^3
• 极化性: 62.00845 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.4
• LOG S: -6.18
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8