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

• ChemBase编号: 762406
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c1(scc2c1CCCC2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1scc2c1CCCC2)CCc1scnc1C
• InChI: InChI=1S/C16H20N2OS2/c1-11-14(21-10-17-11)7-8-18(2)16(19)15-13-6-4-3-5-12(13)9-20-15/h9-10H,3-8H2,1-2H3
• InChIKey: WMZPRWPJHIZFSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5717826
• LogD (pH = 7.4): 3.5721064
• Log P: 3.5721104
• 摩尔折射率: 88.3639 cm^3
• 极化性: 32.977604 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4