2-{[(cyclohex-3-en-1-ylmethyl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 816968
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)CC1CCC=CC1
• InChI: InChI=1S/C17H21N3O/c1-20(11-13-7-3-2-4-8-13)12-16-18-15-10-6-5-9-14(15)17(21)19-16/h2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3,(H,18,19,21)
• InChIKey: WNCUMNULTAPNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(cyclohex-3-en-1-ylmethyl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[(cyclohex-3-en-1-ylmethyl)(methyl)amino]methyl}-3H-quinazolin-4-one
• 别名: 2-{[(3-cyclohexen-1-ylmethyl)(methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.674069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44936472
• LogD (pH = 7.4): 2.0686789
• Log P: 2.4173007
• 摩尔折射率: 87.6805 cm^3
• 极化性: 32.112103 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4