N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 710270
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H32N4O3/c1-28(25(31)18-30-19-27-23-11-5-4-10-22(23)26(30)32)16-20-8-7-14-29(17-20)15-13-21-9-3-6-12-24(21)33-2/h3-6,9-12,19-20H,7-8,13-18H2,1-2H3
• InChIKey: JFCSXBKGDJWQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.269701
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72087884
• LogD (pH = 7.4): 0.89956754
• Log P: 2.4512374
• 摩尔折射率: 131.4974 cm^3
• 极化性: 49.27901 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.11
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7