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

• ChemBase编号: 768962
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-5-4-7-16-18(13)23-20(22-16)14-9-11-25(12-10-14)21(26)19-15-6-2-3-8-17(15)27-24-19/h4-5,7,14H,2-3,6,8-12H2,1H3,(H,22,23)
• InChIKey: QTVHWRMQLMEAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[4-(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: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.074982
• LogD (pH = 7.4): 3.4232056
• Log P: 3.4304283
• 摩尔折射率: 103.7021 cm^3
• 极化性: 39.78426 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: 2.24
• LOG S: -3.77
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2