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

• ChemBase编号: 376352
• 分子式: C30H32N2O5S
• 平均质量: 532.65048
• 单一同位素质量: 532.20319313
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN2CCOCC2)c2csc3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C30H32N2O5S/c1-34-24-13-21(14-25(16-24)35-2)17-31-30(33)19-37-28-8-7-22(15-23(28)18-32-9-11-36-12-10-32)27-20-38-29-6-4-3-5-26(27)29/h3-8,13-16,20H,9-12,17-19H2,1-2H3,(H,31,33)
• InChIKey: IRPXADFHFOLFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(3,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3165338
• LogD (pH = 7.4): 4.312967
• Log P: 4.365568
• 摩尔折射率: 148.9572 cm^3
• 极化性: 60.177486 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 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: -5.11
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8