methyl 4-(4-{[benzyl(cyclopropylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 775690
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H26N2O3/c1-17-22(16-26(15-19-8-9-19)14-18-6-4-3-5-7-18)25-23(29-17)20-10-12-21(13-11-20)24(27)28-2/h3-7,10-13,19H,8-9,14-16H2,1-2H3
• InChIKey: BBMRSEGQZQKJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[benzyl(cyclopropylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[benzyl(cyclopropylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[benzyl(cyclopropylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1155636
• LogD (pH = 7.4): 3.8873153
• Log P: 4.6708646
• 摩尔折射率: 123.6191 cm^3
• 极化性: 44.212883 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8