1-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460816
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C15H19N5O2/c1-10-6-12-7-11(2-3-14(12)22-10)8-17-15(21)13-9-20(5-4-16)19-18-13/h2-3,7,9-10H,4-6,8,16H2,1H3,(H,17,21)
• InChIKey: SMIVJKBVMQOTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Log P: 0.7066783
• 摩尔折射率: 93.6755 cm^3
• 极化性: 31.086277 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.729266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2932827
• LogD (pH = 7.4): -1.4651797

Provided by Chembridge

• Log P: 0.18
• LOG S: -2.86
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2