4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 319384
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C26H31N5O3/c1-3-22-25(19(2)34-28-22)26(32)31-14-15-33-23-8-7-20(16-21(23)18-31)17-29-10-12-30(13-11-29)24-6-4-5-9-27-24/h4-9,16H,3,10-15,17-18H2,1-2H3
• InChIKey: GRKKVLZFXZXIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]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): 1.1033329
• LogD (pH = 7.4): 2.838802
• Log P: 3.1189497
• 摩尔折射率: 133.0946 cm^3
• 极化性: 49.425655 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4