2-[methyl(pyridin-4-ylmethyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 775179
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(Cc2ccncc2)C)COC1
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-7-16(25-21-13)8-15-11-24-12-17(15)20-18(23)10-22(2)9-14-3-5-19-6-4-14/h3-7,15,17H,8-12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: PKRKZPOAOIPVSH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N~2~-methyl-N~1~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.3717985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5131863
• LogD (pH = 7.4): -0.28771272
• Log P: -0.1893813
• 摩尔折射率: 94.0348 cm^3
• 极化性: 36.06012 Å^3
• 极化表面积: 80.49 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: 1
• Log P: -0.13
• LOG S: -1.61
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7