2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 742220
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: n1c(oc2c1ccc(C(=O)NCCSC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22N2O4S/c1-24-16-7-4-13(10-18(16)25-2)11-19-22-15-6-5-14(12-17(15)26-19)20(23)21-8-9-27-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: GICWVTFOWZMQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-[2-(methylthio)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8286104
• LogD (pH = 7.4): 2.8286128
• Log P: 2.8286128
• 摩尔折射率: 105.9131 cm^3
• 极化性: 41.634308 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.23
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5