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

• ChemBase编号: 384433
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)C)c2c(sc1)CCCC2
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C16H21N3O2S/c1-3-6-15-17-14(18-21-15)9-19(2)16(20)12-10-22-13-8-5-4-7-11(12)13/h10H,3-9H2,1-2H3
• InChIKey: CCHTVNSTIBFEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.796674
• LogD (pH = 7.4): 3.796674
• Log P: 3.796674
• 摩尔折射率: 87.8639 cm^3
• 极化性: 32.186264 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.99
• LOG S: -4.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5