3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 631223
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-4-9-16-18(13)23-20(22-16)14-7-5-11-25(12-14)21(26)19-15-8-2-3-10-17(15)27-24-19/h4,6,9,14H,2-3,5,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: WRHHCUWJGAFBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2446063
• LogD (pH = 7.4): 3.57953
• Log P: 3.5863357
• 摩尔折射率: 103.5481 cm^3
• 极化性: 39.784187 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: 2.28
• LOG S: -3.8
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2