4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 821390
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(22-10-11-25-18-9-5-4-8-16(18)13-22)17-14-23(21-20-17)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2
• InChIKey: PZALRYKEXVCPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(cyclohexylmethyl)-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): 3.2136328
• LogD (pH = 7.4): 3.213633
• Log P: 3.213633
• 摩尔折射率: 106.67 cm^3
• 极化性: 36.258327 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: 3.24
• LOG S: -3.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3