5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]benzamide

• ChemBase编号: 373514
• 分子式: C20H22ClFN2O3
• 平均质量: 392.8516832
• 单一同位素质量: 392.13029847
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)C)cc(cc3)OC)c(ccc(c1)Cl)F
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C20H22ClFN2O3/c1-13-11-24(12-14-3-5-16(26-2)10-19(14)27-13)8-7-23-20(25)17-9-15(21)4-6-18(17)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,25)
• InChIKey: DLTNYQGRFMNDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
• 别名: 5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.841152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.301748
• LogD (pH = 7.4): 3.398063
• Log P: 3.467134
• 摩尔折射率: 103.0622 cm^3
• 极化性: 39.36486 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4