N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 682833
• 分子式: C15H18N2OS2
• 平均质量: 306.44622
• 单一同位素质量: 306.08605521
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)sc2c(c1)CCCC2
• Canonical SMILES: CN(C(=O)c1cc2c(s1)CCCC2)C(c1cncs1)C
• InChI: InChI=1S/C15H18N2OS2/c1-10(14-8-16-9-19-14)17(2)15(18)13-7-11-5-3-4-6-12(11)20-13/h7-10H,3-6H2,1-2H3
• InChIKey: LMWNCNLDVXSKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7010272
• LogD (pH = 7.4): 3.7010927
• Log P: 3.7010937
• 摩尔折射率: 83.2639 cm^3
• 极化性: 31.228971 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.81
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3