3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 553024
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-6-14-7-5-11-20(14)18(23)10-12-21-16-9-4-3-8-15(16)19-17(21)13-22/h3-5,7-9,14,22H,2,6,10-13H2,1H3
• InChIKey: SPFQDHUJRFBRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)propan-1-one
• 别名: {1-[3-oxo-3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propyl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8337624
• LogD (pH = 7.4): 1.8830893
• Log P: 1.8837591
• 摩尔折射率: 90.3011 cm^3
• 极化性: 35.76051 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.89
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6