N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 718035
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(c1cc2c(scc2)cc1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H21N3O2S/c24-20(16-3-4-19-15(12-16)5-11-26-19)22-14-18(17-2-1-6-21-13-17)23-7-9-25-10-8-23/h1-6,11-13,18H,7-10,14H2,(H,22,24)
• InChIKey: YMNRBOINBIJOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.931153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.006785
• LogD (pH = 7.4): 2.2852924
• Log P: 2.2902987
• 摩尔折射率: 102.5927 cm^3
• 极化性: 40.55501 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: 2.16
• LOG S: -2.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5