methyl 4-(4-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 766497
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-13(2)21(10-11-23-4)12-17-14(3)25-18(20-17)15-6-8-16(9-7-15)19(22)24-5/h6-9,13H,10-12H2,1-5H3
• InChIKey: RDKAUMRSHZFFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[isopropyl(2-methoxyethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[isopropyl(2-methoxyethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6272577
• LogD (pH = 7.4): 2.3551705
• Log P: 2.892222
• 摩尔折射率: 107.2754 cm^3
• 极化性: 37.876488 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6