1-(2-aminoethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 783007
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C15H19N5O4/c1-22-12-7-14-13(23-4-5-24-14)6-10(12)8-17-15(21)11-9-20(3-2-16)19-18-11/h6-7,9H,2-5,8,16H2,1H3,(H,17,21)
• InChIKey: SBKPVOHGIHTXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.654595
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2366073
• LogD (pH = 7.4): -2.4084363
• Log P: -0.23665272
• 摩尔折射率: 96.9045 cm^3
• 极化性: 32.5912 Å^3
• 极化表面积: 113.52 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: 2
• Log P: -0.72
• LOG S: -2.33
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6