3-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1-benzyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 761936
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(nn(c1N(C)C)Cc1ccccc1)c1c2c(cc(c1)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nn(c(n1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-14-9-16-11-17(12-22)27-19(16)18(10-14)20-23-21(25(2)3)26(24-20)13-15-7-5-4-6-8-15/h4-10,17H,11-13,22H2,1-3H3
• InChIKey: JXUHASMNYBUQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1-benzyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-2-benzyl-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 3-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-1-benzyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.127655
• LogD (pH = 7.4): 2.3513877
• Log P: 4.2418904
• 摩尔折射率: 130.4951 cm^3
• 极化性: 41.39345 Å^3
• 极化表面积: 69.2 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.0
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5