3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(quinolin-7-yl)urea

• ChemBase编号: 389029
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)Nc1cc2ncccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-7-16(26-23-12)8-14-10-25-11-18(14)22-19(24)21-15-5-4-13-3-2-6-20-17(13)9-15/h2-7,9,14,18H,8,10-11H2,1H3,(H2,21,22,24)/t14-,18+/m1/s1
• InChIKey: HURBIIKUBZGLRA-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(quinolin-7-yl)urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(quinolin-7-yl)urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-quinolin-7-ylurea

理论计算性质

JChem

• Acid pKa: 13.268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4625593
• LogD (pH = 7.4): 1.4774787
• Log P: 1.4776732
• 摩尔折射率: 97.2032 cm^3
• 极化性: 37.624123 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4