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

• ChemBase编号: 386695
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O3S/c1-11-3-4-15-16(5-11)22-19(21-15)27-10-18(24)20-17-9-25-8-13(17)7-14-6-12(2)23-26-14/h3-6,13,17H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t13-,17+/m1/s1
• InChIKey: NTYFALYMTNHKND-DYVFJYSZSA-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]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.662831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8363348
• LogD (pH = 7.4): 1.88681
• Log P: 1.8877072
• 摩尔折射率: 103.9805 cm^3
• 极化性: 40.881348 Å^3
• 极化表面积: 93.04 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: 2.02
• LOG S: -3.73
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6