4-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 385153
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)C)NC(=O)c1ccc(CN(Cc2cc3c(OCO3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)OCO2)Cc1ccc(cc1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-24(11-15-5-8-17-18(9-15)28-13-27-17)10-14-3-6-16(7-4-14)20(26)21-19-12-25(2)23-22-19/h3-9,12H,10-11,13H2,1-2H3,(H,21,26)
• InChIKey: ZVKMGFPFIBUYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 4-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.988271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5451978
• LogD (pH = 7.4): 2.3073452
• Log P: 2.9956758
• 摩尔折射率: 118.0876 cm^3
• 极化性: 39.749268 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6