N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 859257
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1CCc2c(C1)cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H21N3O2/c1-24(13-19-22-18-9-5-4-8-17(18)20(25)23-19)21(26)16-11-10-14-6-2-3-7-15(14)12-16/h2-9,16H,10-13H2,1H3,(H,22,23,25)
• InChIKey: LTMZSXPIJNFVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.648897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.762989
• LogD (pH = 7.4): 2.7613084
• Log P: 2.7634237
• 摩尔折射率: 102.2265 cm^3
• 极化性: 37.9401 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.71
• LOG S: -4.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3