N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 746070
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(C1c3c(CCC1)cccc3)C)cc2
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H21N3O2/c1-23-13-22-18-12-15(10-11-17(18)21(23)26)20(25)24(2)19-9-5-7-14-6-3-4-8-16(14)19/h3-4,6,8,10-13,19H,5,7,9H2,1-2H3
• InChIKey: XJYVRHUSJMNBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinazoline-7-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3,4-dihydro-7-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9593353
• LogD (pH = 7.4): 2.959672
• Log P: 2.9596763
• 摩尔折射率: 103.4623 cm^3
• 极化性: 37.64393 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2