4-{[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]methyl}benzamide

• ChemBase编号: 442385
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CC(CN(Cc2ccc(C(=O)N)cc2)CC1)O)C1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c19-18(23)15-3-1-14(2-4-15)11-20-7-8-21(13-17(22)12-20)16-5-9-24-10-6-16/h1-4,16-17,22H,5-13H2,(H2,19,23)
• InChIKey: GWWOQTCQCVAQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]methyl}benzamide
• 别名: 4-{[6-hydroxy-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.2
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.495705
• LogD (pH = 7.4): -2.105399
• Log P: -0.05674639
• 摩尔折射率: 94.1672 cm^3
• 极化性: 36.324345 Å^3
• 极化表面积: 79.03 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.7
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4