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

• ChemBase编号: 691165
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-11-7-16(25-21-11)8-15-9-24-10-17(15)19-18(23)5-6-22-14(4)12(2)13(3)20-22/h7,15,17H,5-6,8-10H2,1-4H3,(H,19,23)/t15-,17+/m1/s1
• InChIKey: CWAZZXCPEJIMKB-WBVHZDCISA-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]-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.949927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59341854
• LogD (pH = 7.4): 0.5960859
• Log P: 0.59612006
• 摩尔折射率: 106.0342 cm^3
• 极化性: 35.71364 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 0.8
• LOG S: -2.41
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6