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

• ChemBase编号: 760531
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C22H29N3O4/c1-15-20(14-25-13-5-4-6-19(25)11-12-23-16(2)26)24-21(29-15)17-7-9-18(10-8-17)22(27)28-3/h7-10,19H,4-6,11-14H2,1-3H3,(H,23,26)
• InChIKey: KYUZGBLMUOSRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-[4-({2-[2-(acetylamino)ethyl]-1-piperidinyl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 15.590787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32528114
• LogD (pH = 7.4): 1.4406165
• Log P: 2.1577702
• 摩尔折射率: 121.1357 cm^3
• 极化性: 43.19351 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.48
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7