4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol

• ChemBase编号: 734700
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-14-19-20-21-24(14)16-7-4-6-15(12-16)17(25)23-10-5-8-18(26,9-11-23)13-22(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3
• InChIKey: MVBOIHMCLGDLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0660155
• LogD (pH = 7.4): -1.5572597
• Log P: 0.20956281
• 摩尔折射率: 102.583 cm^3
• 极化性: 38.25577 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.61
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4