methyl 4-{4-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 831900
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: N1(CC(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(CC(=O)N2CCN(CC2)c2ccc(cc2)C(=O)OC)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C25H30ClN3O4/c1-3-22-16-27(15-19-4-7-20(26)14-23(19)33-22)17-24(30)29-12-10-28(11-13-29)21-8-5-18(6-9-21)25(31)32-2/h4-9,14,22H,3,10-13,15-17H2,1-2H3
• InChIKey: HVGLQOXUBUSSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1793299
• LogD (pH = 7.4): 3.9598465
• Log P: 3.988698
• 摩尔折射率: 129.1166 cm^3
• 极化性: 49.573917 Å^3

Provided by Chembridge

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.29