[1-(3-fluorophenyl)propan-2-yl][(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine

• ChemBase编号: 741785
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: n1c2c(c(nc1CNC(Cc1cc(F)ccc1)C)C)CCCC2
• Canonical SMILES: CC(Cc1cccc(c1)F)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H24FN3/c1-13(10-15-6-5-7-16(20)11-15)21-12-19-22-14(2)17-8-3-4-9-18(17)23-19/h5-7,11,13,21H,3-4,8-10,12H2,1-2H3
• InChIKey: RRBBOBLACWOPPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0011623
• LogD (pH = 7.4): 3.6741474
• Log P: 4.094774
• 摩尔折射率: 91.1337 cm^3
• 极化性: 34.840042 Å^3
• 极化表面积: 37.81 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.99
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5