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

• ChemBase编号: 583030
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29N3O5/c1-16-20(24-21(31-16)17-3-5-19(6-4-17)23(28)29-2)15-25-9-7-18(8-10-25)22(27)26-11-13-30-14-12-26/h3-6,18H,7-15H2,1-2H3
• InChIKey: KSKWVTMVPCJMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]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): -0.5106357
• LogD (pH = 7.4): 1.1917369
• Log P: 1.6608341
• 摩尔折射率: 126.1365 cm^3
• 极化性: 45.016884 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.31
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5