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

• ChemBase编号: 571834
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H24N6O3/c1-12(2)22(3)9-16-19-20-21-23(16)10-17(24)18-8-13-11-25-14-6-4-5-7-15(14)26-13/h4-7,12-13H,8-11H2,1-3H3,(H,18,24)
• InChIKey: GFHOMWUGALAAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6450039
• LogD (pH = 7.4): 0.35663962
• Log P: 0.40999514
• 摩尔折射率: 108.0918 cm^3
• 极化性: 36.81328 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.82
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6