7-chloro-4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 577020
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C18H21ClN4O2/c19-14-6-7-17-13(10-14)11-22(8-9-25-17)18(24)16-12-23(21-20-16)15-4-2-1-3-5-15/h6-7,10,12,15H,1-5,8-9,11H2
• InChIKey: YLZPLRHWFSQXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(1-cyclohexyl-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): 3.5026648
• LogD (pH = 7.4): 3.5026648
• Log P: 3.5026648
• 摩尔折射率: 106.744 cm^3
• 极化性: 36.317795 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.68
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2