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

• ChemBase编号: 501113
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H25N3O2S/c24-20(22-13-16-14-26-18-6-2-1-5-17(16)18)19(15-4-3-7-21-12-15)23-8-10-25-11-9-23/h3-4,7,12,14,19H,1-2,5-6,8-11,13H2,(H,22,24)
• InChIKey: LKFJMEUZGGFSGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.583803
• LogD (pH = 7.4): 2.673486
• Log P: 2.6747515
• 摩尔折射率: 103.2058 cm^3
• 极化性: 39.735 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5