5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 836558
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-10-5-9-16-14-24(11-6-12-27-20(16)18)21(25)17-13-22-23-19(17)15-7-3-2-4-8-15/h5,9-10,13,15H,2-4,6-8,11-12,14H2,1H3,(H,22,23)
• InChIKey: AAFRJAIAZUPWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 11.17275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1177495
• LogD (pH = 7.4): 3.117786
• Log P: 3.11786
• 摩尔折射率: 104.8463 cm^3
• 极化性: 39.6471 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3