2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 504949
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(onc2C)C)CC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-11-5-4-6-15-17(11)21-18(20-15)14-7-9-23(10-8-14)19(24)16-12(2)22-25-13(16)3/h4-6,14H,7-10H2,1-3H3,(H,20,21)
• InChIKey: YSXJJYQAQLMZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8037059
• LogD (pH = 7.4): 2.1519387
• Log P: 2.1591616
• 摩尔折射率: 96.3016 cm^3
• 极化性: 36.825256 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2