9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 521854
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1cccc(n1)OC
• InChI: InChI=1S/C26H26N4O3/c1-31-23-14-19(22-9-6-10-24(28-22)32-2)13-20-16-30(11-12-33-26(20)23)17-21-15-27-29-25(21)18-7-4-3-5-8-18/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,27,29)
• InChIKey: BGJACYSZQUKABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.475324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8489106
• LogD (pH = 7.4): 4.441921
• Log P: 4.7416973
• 摩尔折射率: 128.0063 cm^3
• 极化性: 51.651604 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.6
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4