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

• ChemBase编号: 652296
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1cnn(c1)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)CCn1cncn1
• InChI: InChI=1S/C14H19N5O3/c1-10-4-12(22-18-10)5-11-6-21-7-13(11)17-14(20)2-3-19-9-15-8-16-19/h4,8-9,11,13H,2-3,5-7H2,1H3,(H,17,20)/t11-,13+/m1/s1
• InChIKey: RDUCYQGCAFPVKD-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.523962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9350008
• LogD (pH = 7.4): -0.9347556
• Log P: -0.93475246
• 摩尔折射率: 90.4259 cm^3
• 极化性: 29.612059 Å^3
• 极化表面积: 95.07 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: 1
• Log P: -1.61
• LOG S: -1.36
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6