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

• ChemBase编号: 609199
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c25-19(7-10-24-16-21-17-5-1-2-6-18(17)24)23-11-12-27-15-20(26,14-23)13-22-8-3-4-9-22/h1-2,5-6,16,26H,3-4,7-15H2
• InChIKey: XRTILUSNNMAXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(1H-benzimidazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.209365
• LogD (pH = 7.4): -1.3619326
• Log P: 0.33796093
• 摩尔折射率: 102.7515 cm^3
• 极化性: 41.171265 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.27
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5