N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 331182
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)22(3)11-17-19-20-21-24(17)12-18(25)23(4)10-15-9-14-7-5-6-8-16(14)26-15/h5-8,13,15H,9-12H2,1-4H3
• InChIKey: FQUOWJIOBUDENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.052236006
• LogD (pH = 7.4): 0.9494013
• Log P: 1.0027559
• 摩尔折射率: 111.8039 cm^3
• 极化性: 37.940792 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6