1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 652435
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-23(12-16-14-26-18-9-5-6-10-19(18)27-16)20(25)17-13-24(22-21-17)11-15-7-3-2-4-8-15/h5-6,9-10,13,15-16H,2-4,7-8,11-12,14H2,1H3
• InChIKey: BWXSFHHKFICOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1929765
• LogD (pH = 7.4): 3.1929765
• Log P: 3.1929765
• 摩尔折射率: 112.2798 cm^3
• 极化性: 38.797394 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.53
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5