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

• ChemBase编号: 447040
• 分子式: C16H31N7O2
• 平均质量: 353.46304
• 单一同位素质量: 353.25392327
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C16H31N7O2/c1-14(2)21(4)12-15-17-18-19-23(15)13-16(24)20(3)6-5-7-22-8-10-25-11-9-22/h14H,5-13H2,1-4H3
• InChIKey: ZLCMZPBODIPKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.4402092
• LogD (pH = 7.4): -1.0782555
• Log P: -0.8808455
• 摩尔折射率: 110.2309 cm^3
• 极化性: 37.27557 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: 1.92
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8