methyl 3-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate

• ChemBase编号: 594890
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc(C(=O)OC)ccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccc(c2)C(=O)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-4-19-15-25(14-18-13-20(28-2)8-9-21(18)30-19)11-10-24-22(26)16-6-5-7-17(12-16)23(27)29-3/h5-9,12-13,19H,4,10-11,14-15H2,1-3H3,(H,24,26)
• InChIKey: ALERHYKVKJVCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-({[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.241361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8166379
• LogD (pH = 7.4): 3.1229565
• Log P: 3.2463868
• 摩尔折射率: 114.5903 cm^3
• 极化性: 44.06058 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: 4.47
• LOG S: -4.33
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5