N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 372569
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(nc(c(o1)C)CNC(=O)c1scc2c1CCCC2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1scc2c1CCCC2)CC1CCCC1
• InChI: InChI=1S/C27H31N3O3S/c1-17-23(15-28-26(32)25-20-11-5-4-10-19(20)16-34-25)30-27(33-17)21-12-6-7-13-22(21)29-24(31)14-18-8-2-3-9-18/h6-7,12-13,16,18H,2-5,8-11,14-15H2,1H3,(H,28,32)(H,29,31)
• InChIKey: OHMSJHCKHPUAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.73055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.480108
• LogD (pH = 7.4): 5.480109
• Log P: 5.480111
• 摩尔折射率: 145.4956 cm^3
• 极化性: 51.11935 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.71
• LOG S: -8.17
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7