(4-methoxy-4-methylpentan-2-yl)[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine

• ChemBase编号: 420928
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1c2c(c(nc1CNC(CC(OC)(C)C)C)C)CCCC2
• Canonical SMILES: COC(CC(NCc1nc(C)c2c(n1)CCCC2)C)(C)C
• InChI: InChI=1S/C17H29N3O/c1-12(10-17(3,4)21-5)18-11-16-19-13(2)14-8-6-7-9-15(14)20-16/h12,18H,6-11H2,1-5H3
• InChIKey: BOFUUDKLPGRZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-4-methylpentan-2-yl)[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• IUPAC传统名: (4-methoxy-4-methylpentan-2-yl)[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• 别名: (3-methoxy-1,3-dimethylbutyl)[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34323457
• LogD (pH = 7.4): 2.0261977
• Log P: 2.467087
• 摩尔折射率: 86.5156 cm^3
• 极化性: 33.73503 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.45
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6