[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl](1-phenoxypropan-2-yl)amine

• ChemBase编号: 739022
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c2c(c(nc1CNC(COc1ccccc1)C)C)CCCC2
• Canonical SMILES: CC(NCc1nc(C)c2c(n1)CCCC2)COc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-14(13-23-16-8-4-3-5-9-16)20-12-19-21-15(2)17-10-6-7-11-18(17)22-19/h3-5,8-9,14,20H,6-7,10-13H2,1-2H3
• InChIKey: BUNWDHBIRCWDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl](1-phenoxypropan-2-yl)amine
• IUPAC传统名: [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl](1-phenoxypropan-2-yl)amine
• 别名: (1-methyl-2-phenoxyethyl)[(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): 1.9639131
• LogD (pH = 7.4): 3.3771696
• Log P: 3.546306
• 摩尔折射率: 92.1019 cm^3
• 极化性: 35.95603 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: 3.4
• LOG S: -3.37
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6