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

• ChemBase编号: 554304
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H22N4O3/c1-21-10-8-19-17(21)16(23)12-5-4-9-22(11-12)18(24)15-13-6-2-3-7-14(13)25-20-15/h8,10,12H,2-7,9,11H2,1H3
• InChIKey: FTTAHAHNIMZPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.689072
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6877989
• LogD (pH = 7.4): 1.7037816
• Log P: 1.7039899
• 摩尔折射率: 92.8872 cm^3
• 极化性: 34.264248 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.97
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3