3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 482789
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1nc2c(n1CCC(=O)N1CCC(O)(CO)CCC1)cccc2
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H22N4O3/c21-12-16(23)7-3-9-19(11-8-16)15(22)6-10-20-14-5-2-1-4-13(14)17-18-20/h1-2,4-5,21,23H,3,6-12H2
• InChIKey: SMYISHZLFFBTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15055147
• LogD (pH = 7.4): -0.15054744
• Log P: -0.15054724
• 摩尔折射率: 96.2245 cm^3
• 极化性: 33.911983 Å^3
• 极化表面积: 91.48 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: 2
• Log P: 0.08
• LOG S: -2.9
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4