7,8-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 723145
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c12c(=O)n(cnc1c(c(cc2)C)C)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C18H25N3O/c1-13-7-8-16-17(14(13)2)19-12-21(18(16)22)11-9-15-6-4-5-10-20(15)3/h7-8,12,15H,4-6,9-11H2,1-3H3
• InChIKey: LCLFVXVAFCNWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24094202
• LogD (pH = 7.4): 1.3525475
• Log P: 2.963998
• 摩尔折射率: 92.5752 cm^3
• 极化性: 34.040386 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3