3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 430124
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-17-8-1-2-9-18(17)27-23-19)25-11-4-7-16(14-25)20-22-10-12-24(20)13-15-5-3-6-15/h10,12,15-16H,1-9,11,13-14H2
• InChIKey: FZMXJCAKBSLYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.450371
• LogD (pH = 7.4): 3.088225
• Log P: 3.1170082
• 摩尔折射率: 103.9909 cm^3
• 极化性: 38.942043 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4