1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 519852
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)C)CC(CN(Cc2cc3c(OCCO3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N2O4/c1-12(19)18-5-4-17(10-14(20)11-18)9-13-2-3-15-16(8-13)22-7-6-21-15/h2-3,8,14,20H,4-7,9-11H2,1H3
• InChIKey: FORBRAOTMRJGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6379077
• LogD (pH = 7.4): -0.2740762
• Log P: -0.12854591
• 摩尔折射率: 81.8419 cm^3
• 极化性: 32.015537 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.95
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2