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

• ChemBase编号: 493856
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H27N5O3/c1-18-23(32-17-26-18)24(30)29-12-13-31-21-6-5-19(14-20(21)16-29)15-27-8-10-28(11-9-27)22-4-2-3-7-25-22/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: MUIHSYJOEQJZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4-methyl-1,3-oxazol-5-yl)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): -0.29940844
• LogD (pH = 7.4): 1.4360532
• Log P: 1.7161995
• 摩尔折射率: 122.4629 cm^3
• 极化性: 45.828083 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4