3-(dimethyl-1,2-oxazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 551546
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N2O2S/c1-11-14(12(2)21-19-11)7-8-17(20)18-9-13-10-22-16-6-4-3-5-15(13)16/h10H,3-9H2,1-2H3,(H,18,20)
• InChIKey: LCPLYKHXQNZVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.193822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2573278
• LogD (pH = 7.4): 3.2573812
• Log P: 3.257382
• 摩尔折射率: 89.0074 cm^3
• 极化性: 33.14894 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.09
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5