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

• ChemBase编号: 683598
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-6-15(27-22-12)7-14-9-26-10-17(14)21-19(25)13-2-3-18-16(8-13)20-11-23(18)4-5-24/h2-3,6,8,11,14,17,24H,4-5,7,9-10H2,1H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: QDOFKXVFSCBAFZ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-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: 14.640527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019934217
• LogD (pH = 7.4): 0.085404895
• Log P: 0.0863262
• 摩尔折射率: 98.9201 cm^3
• 极化性: 38.239075 Å^3
• 极化表面积: 102.41 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6