[5-methyl-7-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 319460
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)n(nnn1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nnnn1C
• InChI: InChI=1S/C12H15N5O/c1-7-3-8-5-9(6-13)18-11(8)10(4-7)12-14-15-16-17(12)2/h3-4,9H,5-6,13H2,1-2H3
• InChIKey: RKCCBDBKDZDCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-7-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-methyl-7-(1-methyl-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-methyl-7-(1-methyl-1H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.929587
• LogD (pH = 7.4): -0.84425664
• Log P: 1.0359038
• 摩尔折射率: 91.0702 cm^3
• 极化性: 26.116013 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.44
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 2