1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 403366
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N5O3/c1-25(2)21(10-6-3-7-11-21)15-22-20(27)17-13-26(24-23-17)12-16-14-28-18-8-4-5-9-19(18)29-16/h4-5,8-9,13,16H,3,6-7,10-12,14-15H2,1-2H3,(H,22,27)
• InChIKey: MHLVAGVZMCLHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7810345
• LogD (pH = 7.4): 0.52591527
• Log P: 2.596701
• 摩尔折射率: 120.561 cm^3
• 极化性: 42.162548 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5