1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 710316
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-3-6-25-12-21-17-9-15(4-5-19(17)25)22-20(26)23-18-11-27-10-14(18)8-16-7-13(2)24-28-16/h4-5,7,9,12,14,18H,3,6,8,10-11H2,1-2H3,(H2,22,23,26)/t14-,18+/m1/s1
• InChIKey: MZCDWVHHSPJBCS-KDOFPFPSSA-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-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(1-propyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.996219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4298409
• LogD (pH = 7.4): 1.7037473
• Log P: 1.7092831
• 摩尔折射率: 106.3617 cm^3
• 极化性: 40.77798 Å^3
• 极化表面积: 94.21 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: 2
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6