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

• ChemBase编号: 362535
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H26N2O4/c1-16-21(25-23(30-16)17-9-11-18(12-10-17)24(27)29-3)15-26-13-5-8-22(26)19-6-4-7-20(14-19)28-2/h4,6-7,9-12,14,22H,5,8,13,15H2,1-3H3
• InChIKey: UHKSZPKXMRMLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]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): 1.9137858
• LogD (pH = 7.4): 3.6463075
• Log P: 4.1981807
• 摩尔折射率: 125.3515 cm^3
• 极化性: 44.879528 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: 4.28
• LOG S: -4.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5