N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methylbutanamide

• ChemBase编号: 740901
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc2c(C(NC(=O)CC(C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)9-17(24)21-15-10-19(3,4)11-16-14(15)12-20-18(22-16)23-5-7-25-8-6-23/h12-13,15H,5-11H2,1-4H3,(H,21,24)
• InChIKey: VFNWKHSGCCCDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methylbutanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-methylbutanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.306392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4398277
• LogD (pH = 7.4): 2.4445186
• Log P: 2.4445786
• 摩尔折射率: 98.6468 cm^3
• 极化性: 37.66987 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.78
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3