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

• ChemBase编号: 655283
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O4/c1-13-8-15(28-23-13)9-14-10-27-11-18(14)22-19(25)6-7-24-12-21-17-5-3-2-4-16(17)20(24)26/h2-5,8,12,14,18H,6-7,9-11H2,1H3,(H,22,25)/t14-,18+/m1/s1
• InChIKey: YVCZHGBDFBZISY-KDOFPFPSSA-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]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(4-oxoquinazolin-3(4H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.640815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29666933
• LogD (pH = 7.4): 0.2990487
• Log P: 0.29907915
• 摩尔折射率: 104.0865 cm^3
• 极化性: 38.29441 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6