7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 527696
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H31N5O3/c33-27(26-22-5-1-2-6-24(22)35-29-26)32-15-16-34-23-9-8-20(17-21(23)19-32)18-30-11-13-31(14-12-30)25-7-3-4-10-28-25/h3-4,7-10,17H,1-2,5-6,11-16,18-19H2
• InChIKey: PUCWXJCVJPVLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.6740721
• LogD (pH = 7.4): 3.4095337
• Log P: 3.6896803
• 摩尔折射率: 135.8682 cm^3
• 极化性: 50.54519 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: 2.64
• LOG S: -4.74
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4