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

• ChemBase编号: 449423
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1c2c(CC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1CCc2c1cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O2/c1-23(20(25)15-11-10-13-6-2-3-7-14(13)15)12-18-21-17-9-5-4-8-16(17)19(24)22-18/h2-9,15H,10-12H2,1H3,(H,21,22,24)
• InChIKey: ISDCDGYUQXAJIO-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]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.648894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3184204
• LogD (pH = 7.4): 2.3167398
• Log P: 2.3188548
• 摩尔折射率: 97.6255 cm^3
• 极化性: 36.097248 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: 2.17
• LOG S: -3.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3