2-(morpholin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 718498
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H22N2O2S/c18-15(7-12-9-19-6-5-16-12)17-8-11-10-20-14-4-2-1-3-13(11)14/h10,12,16H,1-9H2,(H,17,18)
• InChIKey: QEJUMANLVCKNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(3-morpholinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.70213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41920713
• LogD (pH = 7.4): 1.2973593
• Log P: 1.8697263
• 摩尔折射率: 80.0797 cm^3
• 极化性: 31.054893 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: 1.0
• LOG S: -2.2
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4