N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methoxypropanamide

• ChemBase编号: 771063
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCOC)(C)C
• Canonical SMILES: COCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-17(2,3)16-19-11-12-13(20-15(22)7-8-23-6)9-18(4,5)10-14(12)21-16/h11,13H,7-10H2,1-6H3,(H,20,22)
• InChIKey: VGYIATKKXXUKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methoxypropanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-methoxypropanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.301778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.832383
• LogD (pH = 7.4): 2.8327868
• Log P: 2.8327918
• 摩尔折射率: 90.9008 cm^3
• 极化性: 35.33344 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.51
• LOG S: -4.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4