2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide

• ChemBase编号: 326737
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCC(OC)(C)C)cc1
• Canonical SMILES: COC(CNC(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)(C)C
• InChI: InChI=1S/C26H32N2O4S/c1-26(2,30-3)18-27-25(29)16-32-23-9-8-19(14-20(23)15-28-10-12-31-13-11-28)22-17-33-24-7-5-4-6-21(22)24/h4-9,14,17H,10-13,15-16,18H2,1-3H3,(H,27,29)
• InChIKey: SKCGYNRXGZSYAB-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-(2-methoxy-2-methylpropyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.373856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5575793
• LogD (pH = 7.4): 3.5540125
• Log P: 3.6066139
• 摩尔折射率: 131.5187 cm^3
• 极化性: 53.6122 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 4.51
• LOG S: -4.46
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8