N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 477221
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)CC1NCCOC1
• Canonical SMILES: Clc1cc2c(CNC(=O)CC3COCCN3)csc2cc1
• InChI: InChI=1S/C15H17ClN2O2S/c16-11-1-2-14-13(5-11)10(9-21-14)7-18-15(19)6-12-8-20-4-3-17-12/h1-2,5,9,12,17H,3-4,6-8H2,(H,18,19)
• InChIKey: BYVGNHVHZBZEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.817324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30427322
• LogD (pH = 7.4): 1.4122932
• Log P: 1.9846603
• 摩尔折射率: 83.6985 cm^3
• 极化性: 33.948948 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4