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

• ChemBase编号: 550942
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O4/c1-3-26-20(25)23-12-10-22(11-13-23)19(24)8-9-21-14-16(2)27-18-7-5-4-6-17(18)15-21/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: GCXHLDNTYDRDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3191787
• LogD (pH = 7.4): 0.45200345
• Log P: 1.40754
• 摩尔折射率: 102.6068 cm^3
• 极化性: 39.9794 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.49
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3