4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 675952
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCCCN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCCCN1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-14-19-20-21-23(14)13-15-3-5-16(6-4-15)17(24)18-7-2-8-22-9-11-25-12-10-22/h3-6H,2,7-13H2,1H3,(H,18,24)
• InChIKey: YWERVRJQHVMSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)propyl]benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.030382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3619729
• LogD (pH = 7.4): -0.007125938
• Log P: 0.13466972
• 摩尔折射率: 108.522 cm^3
• 极化性: 35.75279 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7