2,6-dimethyl-4-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)phenyl acetate

• ChemBase编号: 793717
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N3O3/c1-12-8-15(9-13(2)19(12)26-14(3)24)10-21-11-18-22-17-7-5-4-6-16(17)20(25)23-18/h4-9,21H,10-11H2,1-3H3,(H,22,23,25)
• InChIKey: UUEPFFVJSFKMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[(4-oxo-3H-quinazolin-2-yl)methyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• Acid pKa: 9.668329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0120766
• LogD (pH = 7.4): 2.4487023
• Log P: 2.640468
• 摩尔折射率: 101.3516 cm^3
• 极化性: 37.738857 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 1.18
• LOG S: -2.77
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6