N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 773301
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-14-5-4-9-21(11-14)10-8-19-17(23)12-22-13-20-16-7-3-2-6-15(16)18(22)24/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,19,23)
• InChIKey: OLQLRNDBTPSEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.164739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9384229
• LogD (pH = 7.4): -0.2274432
• Log P: 1.0771182
• 摩尔折射率: 95.2323 cm^3
• 极化性: 35.406876 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5