1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 718466
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c21-17-13-19(16-6-10-23-11-7-16)8-9-20(14-17)18(22)12-15-4-2-1-3-5-15/h1-5,16-17,21H,6-14H2
• InChIKey: UMMMINZAGFKEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 1-(phenylacetyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4967375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4219747
• LogD (pH = 7.4): -0.6660504
• Log P: 0.42937437
• 摩尔折射率: 89.4693 cm^3
• 极化性: 35.015263 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3