N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 532875
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)CCCCC2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H21N3O2S/c1-23(13-16-12-17(22-25-16)14-7-9-21-10-8-14)20(24)19-11-15-5-3-2-4-6-18(15)26-19/h7-12H,2-6,13H2,1H3
• InChIKey: NSATVCFWFVNNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.32

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0330114
• LogD (pH = 7.4): 4.037744
• Log P: 4.0378046
• 摩尔折射率: 102.3804 cm^3
• 极化性: 39.455833 Å^3
• 极化表面积: 59.23 Å^2