9-methoxy-7-(6-methoxypyridin-2-yl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 363106
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(cc(c3)c3nc(OC)ccc3)OC)OCC2)ccc1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1cccn1c1nccs1
• InChI: InChI=1S/C24H24N4O3S/c1-29-21-14-17(20-6-3-7-22(26-20)30-2)13-18-15-27(10-11-31-23(18)21)16-19-5-4-9-28(19)24-25-8-12-32-24/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: BEWPKHONBSFEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3415475
• LogD (pH = 7.4): 4.5381823
• Log P: 4.629
• 摩尔折射率: 133.8663 cm^3
• 极化性: 48.930344 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.34
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 4