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

• ChemBase编号: 553489
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: n1c(oc2c1ccc(C(=O)NCCCSC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O4S/c1-25-17-8-5-14(11-19(17)26-2)12-20-23-16-7-6-15(13-18(16)27-20)21(24)22-9-4-10-28-3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,24)
• InChIKey: IITACEFJRRKDCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0444775
• LogD (pH = 7.4): 3.04448
• Log P: 3.04448
• 摩尔折射率: 110.6245 cm^3
• 极化性: 43.47459 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.63
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6