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

• ChemBase编号: 494066
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N4O4/c1-31-24-8-7-22(33-24)25(30)29-14-15-32-21-6-5-19(16-20(21)18-29)17-27-10-12-28(13-11-27)23-4-2-3-9-26-23/h2-9,16H,10-15,17-18H2,1H3
• InChIKey: FHUXAVZRVAPRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxyfuran-2-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-methoxyfuran-2-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(5-methoxy-2-furoyl)-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): 0.6991954
• LogD (pH = 7.4): 2.4346569
• Log P: 2.7148032
• 摩尔折射率: 125.3919 cm^3
• 极化性: 47.467926 Å^3
• 极化表面积: 71.28 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: 2.42
• LOG S: -3.3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 4