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

• ChemBase编号: 614933
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c2c([nH]1)cccc2)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)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-12-8-14(27-22-12)9-13-10-26-11-16(13)20-18(24)6-7-23-17-5-3-2-4-15(17)21-19(23)25/h2-5,8,13,16H,6-7,9-11H2,1H3,(H,20,24)(H,21,25)/t13-,16+/m1/s1
• InChIKey: RYCJVDCPWMVEBB-CJNGLKHVSA-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-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.907287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5410647
• LogD (pH = 7.4): 0.5410687
• Log P: 0.54107004
• 摩尔折射率: 99.4011 cm^3
• 极化性: 37.07518 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6