1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 480991
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)Cn2c(nnn2)CN(C(C)C)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H26N8O2/c1-14(2)24(3)12-17-21-22-23-27(17)13-18(28)25-8-10-26(11-9-25)19-20-15-6-4-5-7-16(15)29-19/h4-7,14H,8-13H2,1-3H3
• InChIKey: BDABNFICCBUGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.026834982
• LogD (pH = 7.4): 0.97480553
• Log P: 1.0281601
• 摩尔折射率: 120.9589 cm^3
• 极化性: 41.898792 Å^3
• 极化表面积: 96.42 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: 8
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.39
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5