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

• ChemBase编号: 494043
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H30N4O4/c1-35-28(34)24-7-3-2-6-23(24)27(33)32-16-17-36-25-10-9-21(18-22(25)20-32)19-30-12-14-31(15-13-30)26-8-4-5-11-29-26/h2-11,18H,12-17,19-20H2,1H3
• InChIKey: PDTVXQMGHNWCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)benzoate
• IUPAC传统名: methyl 2-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzoate
• 别名: methyl 2-{[7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.710804
• LogD (pH = 7.4): 3.4462664
• Log P: 3.7264137
• 摩尔折射率: 139.3098 cm^3
• 极化性: 52.483932 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.74
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5