methyl 4-{[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate

• ChemBase编号: 500030
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(CN(CCC(=O)NCc3ccc(C(=O)OC)cc3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28N2O5/c1-16-14-25(15-19-8-9-20(28-2)12-21(19)30-16)11-10-22(26)24-13-17-4-6-18(7-5-17)23(27)29-3/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,24,26)
• InChIKey: ZQVHQAFQZKFSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamido]methyl}benzoate
• 别名: methyl 4-({[3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.027756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28572434
• LogD (pH = 7.4): 2.0435004
• Log P: 2.7040298
• 摩尔折射率: 114.1177 cm^3
• 极化性: 44.273422 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.53
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6