2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-fluorobenzamide

• ChemBase编号: 725187
• 分子式: C21H24ClFN2O3
• 平均质量: 406.8782632
• 单一同位素质量: 406.14594854
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)c(F)cccc1Cl
• Canonical SMILES: CCC1CN(CCNC(=O)c2c(F)cccc2Cl)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H24ClFN2O3/c1-3-15-13-25(12-14-11-16(27-2)7-8-19(14)28-15)10-9-24-21(26)20-17(22)5-4-6-18(20)23/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,24,26)
• InChIKey: ZJLWOFPOEWNDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-6-fluorobenzamide
• 别名: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.088414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.675082
• LogD (pH = 7.4): 3.8931928
• Log P: 3.9896564
• 摩尔折射率: 107.5862 cm^3
• 极化性: 41.21913 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4