2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(morpholin-4-yl)propanamide

• ChemBase编号: 672726
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H27N3O4/c1-12-8-14(24-19-12)9-13-10-23-11-15(13)18-16(21)17(2,3)20-4-6-22-7-5-20/h8,13,15H,4-7,9-11H2,1-3H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: OOSKEEULIIHQOJ-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4132606
• LogD (pH = 7.4): 0.075171165
• Log P: 0.08684769
• 摩尔折射率: 89.8608 cm^3
• 极化性: 34.72917 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5