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

• ChemBase编号: 555812
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-14-20(13-25-11-10-18-17(12-25)4-3-5-19(18)23)24-21(28-14)15-6-8-16(9-7-15)22(26)27-2/h3-9H,10-13H2,1-2H3
• InChIKey: ZMRZJDBBOPPKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{4-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)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): 3.4740276
• LogD (pH = 7.4): 4.4802012
• Log P: 4.5342207
• 摩尔折射率: 119.7915 cm^3
• 极化性: 42.30659 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: 4.74
• LOG S: -5.05
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4