1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 657485
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C18H22N2O3/c21-17-12-19(11-16-6-9-23-14-16)7-8-20(13-17)18(22)10-15-4-2-1-3-5-15/h1-6,9,14,17,21H,7-8,10-13H2
• InChIKey: IUNTYRMHYLOQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 1-(3-furylmethyl)-4-(phenylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22431454
• LogD (pH = 7.4): 1.1726003
• Log P: 1.3329068
• 摩尔折射率: 88.1198 cm^3
• 极化性: 34.14066 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4