methyl 4-{4-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-5-methyl-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 424179
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H28N2O3/c1-15-20(14-24-12-11-16-5-3-4-6-19(16)13-24)23-21(27-15)17-7-9-18(10-8-17)22(25)26-2/h7-10,16,19H,3-6,11-14H2,1-2H3/t16-,19-/m0/s1
• InChIKey: JVXHPXFHRJZXTG-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{5-methyl-4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]-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): 1.1127098
• LogD (pH = 7.4): 2.835101
• Log P: 4.093584
• 摩尔折射率: 115.6265 cm^3
• 极化性: 41.250397 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4