methyl 4-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 758016
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N2O4/c1-14-18(12-22-11-5-4-6-17(22)13-24-2)21-19(26-14)15-7-9-16(10-8-15)20(23)25-3/h7-10,17H,4-6,11-13H2,1-3H3
• InChIKey: DJONVKNORLGLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(methoxymethyl)-1-piperidinyl]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): 0.65261704
• LogD (pH = 7.4): 2.403704
• Log P: 3.0289721
• 摩尔折射率: 109.9202 cm^3
• 极化性: 38.99047 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.06
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5