N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 848856
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-28(25(31)12-14-30-18-27-24-11-5-4-10-23(24)26(30)32)21-9-6-13-29(17-21)22-15-19-7-2-3-8-20(19)16-22/h2-5,7-8,10-11,18,21-22H,6,9,12-17H2,1H3
• InChIKey: CPKDOGBEIFVGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27384874
• LogD (pH = 7.4): 1.3468058
• Log P: 2.9008224
• 摩尔折射率: 127.7734 cm^3
• 极化性: 47.794132 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 3.37
• LOG S: -3.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5