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

• ChemBase编号: 626343
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c2cc(C(=O)N3CCC(CN(C)C)(O)CCC3)ccc2)cnnc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)12-18(25)7-4-9-22(10-8-18)17(24)15-5-3-6-16(11-15)23-13-19-20-14-23/h3,5-6,11,13-14,25H,4,7-10,12H2,1-2H3
• InChIKey: FGRBIJPEXLIRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4239273
• LogD (pH = 7.4): -1.9150376
• Log P: -0.14821343
• 摩尔折射率: 109.372 cm^3
• 极化性: 37.358482 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.43
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4