1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 634123
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1snnc1c1ccccc1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H19N5O3S/c1-11-7-14(26-22-11)8-13-9-25-10-15(13)19-18(24)20-17-16(21-23-27-17)12-5-3-2-4-6-12/h2-7,13,15H,8-10H2,1H3,(H2,19,20,24)/t13-,15+/m1/s1
• InChIKey: DYXVWKWCTDDIOA-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.495897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1077805
• LogD (pH = 7.4): 2.1045327
• Log P: 2.1078277
• 摩尔折射率: 101.504 cm^3
• 极化性: 38.945538 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 1.64
• LOG S: -3.41
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5