6-ethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 484224
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(=O)c2c(ncn1CCC1N(C)CCCC1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)CCC1CCCCN1C
• InChI: InChI=1S/C18H25N3O/c1-3-14-7-8-17-16(12-14)18(22)21(13-19-17)11-9-15-6-4-5-10-20(15)2/h7-8,12-13,15H,3-6,9-11H2,1-2H3
• InChIKey: ZBHMKFXPOKPKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-ethyl-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 6-ethyl-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): -0.30760995
• LogD (pH = 7.4): 1.2950015
• Log P: 2.8951454
• 摩尔折射率: 92.135 cm^3
• 极化性: 34.11609 Å^3
• 极化表面积: 35.91 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: 0
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4