3-(1H-1,2,3-benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 500450
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1nc2c(n1CCC(=O)N1CC(CN3CCCC3)(O)COCC1)cccc2
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H27N5O3/c25-18(7-10-24-17-6-2-1-5-16(17)20-21-24)23-11-12-27-15-19(26,14-23)13-22-8-3-4-9-22/h1-2,5-6,26H,3-4,7-15H2
• InChIKey: AJGCQDQAENOXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2645855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9634604
• LogD (pH = 7.4): -1.4138432
• Log P: 0.2797391
• 摩尔折射率: 112.1604 cm^3
• 极化性: 40.303894 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.73
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5