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

• ChemBase编号: 697096
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O4/c1-16-20(24-21(30-16)17-5-7-19(8-6-17)23(28)29-2)15-25-13-9-18(10-14-25)22(27)26-11-3-4-12-26/h5-8,18H,3-4,9-15H2,1-2H3
• InChIKey: LAMNGUPKQHCRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]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): 0.113662235
• LogD (pH = 7.4): 1.8160348
• Log P: 2.285132
• 摩尔折射率: 124.603 cm^3
• 极化性: 44.307922 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.24
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5