3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 772083
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-4-2-6-15-18(12)22-19(21-15)13-5-3-9-24(11-13)17(25)8-7-14-10-16(20)23-26-14/h2,4,6,10,13H,3,5,7-9,11H2,1H3,(H,21,22)
• InChIKey: XXAHGLNMLBNFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6554554
• LogD (pH = 7.4): 2.9903812
• Log P: 2.9971871
• 摩尔折射率: 100.9564 cm^3
• 极化性: 39.157166 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4