4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 767357
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(c2cc(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H21N3O5/c1-11-5-14(27-21-11)6-13-8-25-9-15(13)20-19(24)12-3-4-17-16(7-12)22(2)18(23)10-26-17/h3-5,7,13,15H,6,8-10H2,1-2H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: AJKINJJQHFCMPT-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: 4-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.813846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08807739
• LogD (pH = 7.4): -0.08807193
• Log P: -0.088071845
• 摩尔折射率: 96.7036 cm^3
• 极化性: 36.44101 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4