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

• ChemBase编号: 423359
• 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(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H26N2O3/c1-16-21(15-26(2)22-10-6-8-17-7-4-5-9-20(17)22)25-23(29-16)18-11-13-19(14-12-18)24(27)28-3/h4-5,7,9,11-14,22H,6,8,10,15H2,1-3H3
• InChIKey: RJKVNQCZXKCVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]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): 2.4378445
• LogD (pH = 7.4): 4.198804
• Log P: 4.8790803
• 摩尔折射率: 123.8589 cm^3
• 极化性: 44.133152 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5