5-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 635351
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-10-5-9-17-14-24(11-6-12-28-20(17)19)21(26)18-15-25(23-22-18)13-16-7-3-2-4-8-16/h5,9-10,15-16H,2-4,6-8,11-14H2,1H3
• InChIKey: BACIRHAAXJSLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1159213
• LogD (pH = 7.4): 3.1159215
• Log P: 3.1159215
• 摩尔折射率: 117.9986 cm^3
• 极化性: 40.629406 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.94
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3