5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 827969
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H22N4O3/c1-24-14-5-2-4-12-10-22(8-3-9-25-17(12)14)18(23)16-15-13(6-7-19-16)20-11-21-15/h2,4-5,11,16,19H,3,6-10H2,1H3,(H,20,21)
• InChIKey: KRNWECPCZUXTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1099641
• LogD (pH = 7.4): 0.052327327
• Log P: 0.15807761
• 摩尔折射率: 93.0672 cm^3
• 极化性: 35.875507 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.14
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 2