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

• ChemBase编号: 523090
• 分子式: C30H32N2O4S
• 平均质量: 516.65108
• 单一同位素质量: 516.20827851
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N(Cc2ccccc2)CCO)cc1
• Canonical SMILES: OCCN(C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H32N2O4S/c33-15-12-32(19-23-6-2-1-3-7-23)30(34)21-36-28-11-10-24(18-25(28)20-31-13-16-35-17-14-31)27-22-37-29-9-5-4-8-26(27)29/h1-11,18,22,33H,12-17,19-21H2
• InChIKey: LNXYMKBTTVCPHW-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-benzyl-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-benzyl-N-(2-hydroxyethyl)acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-benzyl-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.527063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1654549
• LogD (pH = 7.4): 4.161884
• Log P: 4.214485
• 摩尔折射率: 147.2198 cm^3
• 极化性: 59.465378 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 5.39
• LOG S: -4.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10