N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 473465
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c3c(ncn2)cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-12-6-14(27-23-12)7-13-8-25-9-17(13)22-18(24)10-26-19-15-4-2-3-5-16(15)20-11-21-19/h2-6,11,13,17H,7-10H2,1H3,(H,22,24)/t13-,17+/m1/s1
• InChIKey: IZJKWUNGLSTSFM-DYVFJYSZSA-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]-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(quinazolin-4-yloxy)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(quinazolin-4-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.721935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97512263
• LogD (pH = 7.4): 0.9754908
• Log P: 0.97549736
• 摩尔折射率: 97.1682 cm^3
• 极化性: 38.154423 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6