4-({[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 688641
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c2c(oc1CNCc1cc(c(c(c1)C)OC(=O)C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-12-7-15(8-13(2)20(12)25-14(3)23)10-21-11-19-22-17-9-16(24-4)5-6-18(17)26-19/h5-9,21H,10-11H2,1-4H3
• InChIKey: FRBWBNGUUPFUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.432511
• LogD (pH = 7.4): 2.9303014
• Log P: 3.1522863
• 摩尔折射率: 97.5887 cm^3
• 极化性: 39.09478 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 2.58
• LOG S: -2.98
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7