ethyl 4-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 478754
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(CC(=O)N2CCN(C(=O)OCC)CC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1CC(C)Oc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H29N3O5/c1-4-27-20(25)23-9-7-22(8-10-23)19(24)14-21-12-15(2)28-18-11-17(26-3)6-5-16(18)13-21/h5-6,11,15H,4,7-10,12-14H2,1-3H3
• InChIKey: CLYFYZCIDRBDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(8-methoxy-2-methyl-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): -0.04897709
• LogD (pH = 7.4): 0.95862526
• Log P: 1.012856
• 摩尔折射率: 104.3706 cm^3
• 极化性: 40.680115 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.02
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 2