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

• ChemBase编号: 727205
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN(CC2Oc3c(C2)cccc3)C)ccc1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C21H23N5O2/c1-25(13-18-11-16-7-3-4-9-19(16)28-18)12-15-6-5-8-17(10-15)21(27)22-20-14-26(2)24-23-20/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)
• InChIKey: QFBNCTXMDVZOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88029295
• LogD (pH = 7.4): 2.6488943
• Log P: 3.3916743
• 摩尔折射率: 121.2401 cm^3
• 极化性: 40.82828 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6