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

• ChemBase编号: 438659
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H26N6O3/c1-13(2)22(3)10-17-19-20-21-24(17)11-18(25)23(4)9-14-12-26-15-7-5-6-8-16(15)27-14/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: FRGIBRFWJCXNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-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-1,4-benzodioxin-2-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4213207
• LogD (pH = 7.4): 0.5803166
• Log P: 0.6336712
• 摩尔折射率: 112.9885 cm^3
• 极化性: 38.646366 Å^3
• 极化表面积: 85.61 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: 0
• Log P: 1.86
• LOG S: -0.81
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6