ethyl 4-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 864843
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: N1(CC(=O)N2CCN(C(=O)OCC)CC2)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C21H31N3O5/c1-4-17-14-22(13-16-12-18(27-3)6-7-19(16)29-17)15-20(25)23-8-10-24(11-9-23)21(26)28-5-2/h6-7,12,17H,4-5,8-11,13-15H2,1-3H3
• InChIKey: IAMREJDGGLVOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29883176
• LogD (pH = 7.4): 1.4542136
• Log P: 1.5353783
• 摩尔折射率: 108.8946 cm^3
• 极化性: 42.513706 Å^3
• 极化表面积: 71.55 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: 3.98
• LOG S: -2.29
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 2