3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 630234
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(Cc1noc(c1)C1CC1)C)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24(15-19-13-20(27-23-19)17-8-9-17)21(26)22-18-7-5-6-16(12-18)14-25-10-3-2-4-11-25/h5-7,12-13,17H,2-4,8-11,14-15H2,1H3,(H,22,26)
• InChIKey: WNODUZVJQZNEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.321619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13124415
• LogD (pH = 7.4): 1.5670037
• Log P: 2.9103467
• 摩尔折射率: 107.9513 cm^3
• 极化性: 40.319565 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6