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

• ChemBase编号: 730777
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C16H21N3O3S/c1-10-3-4-12-11(7-10)8-13(23-12)16(20)17-6-5-15-18-14(9-21-2)19-22-15/h8,10H,3-7,9H2,1-2H3,(H,17,20)
• InChIKey: LQIDPQWWAFTVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.646968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.934616
• LogD (pH = 7.4): 2.934616
• Log P: 2.934616
• 摩尔折射率: 89.2248 cm^3
• 极化性: 32.999992 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6