7-chloro-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 679131
• 分子式: C19H16ClFN4O2
• 平均质量: 386.8073432
• 单一同位素质量: 386.09458167
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H16ClFN4O2/c20-15-5-6-18-14(9-15)10-24(7-8-27-18)19(26)17-12-25(23-22-17)11-13-3-1-2-4-16(13)21/h1-6,9,12H,7-8,10-11H2
• InChIKey: FUJMYBRILWKEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5705693
• LogD (pH = 7.4): 3.5705695
• Log P: 3.5705695
• 摩尔折射率: 110.5588 cm^3
• 极化性: 37.136967 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3