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

• ChemBase编号: 315145
• 分子式: C19H15Cl2FN4O2
• 平均质量: 421.2524032
• 单一同位素质量: 420.05560932
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H15Cl2FN4O2/c20-14-2-4-18-13(7-14)9-25(5-6-28-18)19(27)17-11-26(24-23-17)10-12-1-3-15(22)8-16(12)21/h1-4,7-8,11H,5-6,9-10H2
• InChIKey: OZTFOXJUKKDYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{1-[(2-chloro-4-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-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[1-(2-chloro-4-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): 4.174614
• LogD (pH = 7.4): 4.174614
• Log P: 4.174614
• 摩尔折射率: 115.3636 cm^3
• 极化性: 39.07881 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: 4.06
• LOG S: -5.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3