1-(6-hydroxy-4-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 520286
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)C)CC(CN(Cc2oc(cc2)c2ccc(cc2)OC)CC1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C19H24N2O4/c1-14(22)21-10-9-20(11-16(23)12-21)13-18-7-8-19(25-18)15-3-5-17(24-2)6-4-15/h3-8,16,23H,9-13H2,1-2H3
• InChIKey: MZAOSDMKIWMTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[5-(4-methoxyphenyl)-2-furyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1574912
• LogD (pH = 7.4): 0.4774191
• Log P: 0.82812345
• 摩尔折射率: 94.7523 cm^3
• 极化性: 38.01191 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4