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

• ChemBase编号: 729993
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-12-6-14(27-23-12)7-13-8-25-9-17(13)22-19(24)11-26-10-18-20-15-4-2-3-5-16(15)21-18/h2-6,13,17H,7-11H2,1H3,(H,20,21)(H,22,24)/t13-,17+/m1/s1
• InChIKey: UNQSRMZCWAJACU-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.179555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2505272
• LogD (pH = 7.4): 0.32104737
• Log P: 0.32209572
• 摩尔折射率: 97.4536 cm^3
• 极化性: 38.595642 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7