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

• ChemBase编号: 627197
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C18H20N4O3/c1-11-5-14(25-21-11)6-13-8-24-9-16(13)20-18(23)12-3-4-17-15(7-12)19-10-22(17)2/h3-5,7,10,13,16H,6,8-9H2,1-2H3,(H,20,23)/t13-,16+/m1/s1
• InChIKey: LQDQMEQRTOYZRJ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70358455
• LogD (pH = 7.4): 0.7754075
• Log P: 0.7764282
• 摩尔折射率: 92.6278 cm^3
• 极化性: 35.75949 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.24
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4