N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 427916
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O4/c1-14-9-16(29-24-14)10-15-11-28-12-19(15)23-20(26)7-4-8-25-13-22-18-6-3-2-5-17(18)21(25)27/h2-3,5-6,9,13,15,19H,4,7-8,10-12H2,1H3,(H,23,26)/t15-,19+/m1/s1
• InChIKey: FFEZXVSWZDPPMO-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.687865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58567625
• LogD (pH = 7.4): 0.58771425
• Log P: 0.58774036
• 摩尔折射率: 108.8415 cm^3
• 极化性: 40.12581 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.53
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7