2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 838224
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H19N3O2/c1-3-7-13-9-6-8-12(2)21(13)18(23)16-19-15-11-5-4-10-14(15)17(22)20-16/h3-6,8,10-13H,1,7,9H2,2H3,(H,19,20,22)/t12-,13-/m1/s1
• InChIKey: YFIAQBUFRMSMBO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7493234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.511847
• LogD (pH = 7.4): 2.3750377
• Log P: 2.5140493
• 摩尔折射率: 91.9117 cm^3
• 极化性: 33.391373 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: 2.32
• LOG S: -3.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3