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

• ChemBase编号: 549465
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H30N2O5/c1-18-24(27-25(33-18)20-6-8-21(9-7-20)26(29)31-3)16-28-14-4-5-19(15-28)17-32-23-12-10-22(30-2)11-13-23/h6-13,19H,4-5,14-17H2,1-3H3
• InChIKey: NMROXKAOMXHLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8458575
• LogD (pH = 7.4): 3.585502
• Log P: 4.162512
• 摩尔折射率: 136.2311 cm^3
• 极化性: 49.243275 Å^3
• 极化表面积: 74.03 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: 7
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.12
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7