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

• ChemBase编号: 407391
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(n[nH]c1C)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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H21N5O3/c1-9-5-12(23-20-9)6-11-7-22-8-13(11)17-15(21)4-3-14-16-10(2)18-19-14/h5,11,13H,3-4,6-8H2,1-2H3,(H,17,21)(H,16,18,19)/t11-,13+/m1/s1
• InChIKey: IFSVYYFYHZXKCJ-YPMHNXCESA-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.110612646
• LogD (pH = 7.4): -0.117582515
• Log P: -0.10981067
• 摩尔折射率: 84.3843 cm^3
• 极化性: 31.362314 Å^3
• 极化表面积: 105.93 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: -1.23
• LOG S: -1.78
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6