{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

• ChemBase编号: 455702
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cn1nc(c(c1)CNCCc1nc(C)c2c(n1)CCCC2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N5O2/c1-16-19-5-3-4-6-20(19)27-23(26-16)9-10-25-14-18-15-29(2)28-24(18)17-7-8-21-22(13-17)31-12-11-30-21/h7-8,13,15,25H,3-6,9-12,14H2,1-2H3
• InChIKey: CMZCWFXCBOIQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06288654
• LogD (pH = 7.4): 1.4519765
• Log P: 3.2748895
• 摩尔折射率: 131.0679 cm^3
• 极化性: 47.173985 Å^3
• 极化表面积: 74.09 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: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.61
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6