N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 423271
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c24-20(19-13-16-3-1-2-4-18(16)26-19)22-14-17(15-5-7-21-8-6-15)23-9-11-25-12-10-23/h5-8,13,17H,1-4,9-12,14H2,(H,22,24)
• InChIKey: TWCJSBPLPUMKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7001371
• LogD (pH = 7.4): 2.908439
• Log P: 2.911849
• 摩尔折射率: 103.5628 cm^3
• 极化性: 39.542118 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: 1.53
• LOG S: -1.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5