1-[4-(hydroxymethyl)benzoyl]-4-(3-methoxypropyl)-1,4-diazepan-6-ol

• ChemBase编号: 779910
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CN(CC1)CCCOC)O
• Canonical SMILES: COCCCN1CCN(CC(C1)O)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C17H26N2O4/c1-23-10-2-7-18-8-9-19(12-16(21)11-18)17(22)15-5-3-14(13-20)4-6-15/h3-6,16,20-21H,2,7-13H2,1H3
• InChIKey: ZCERFZAZUBUNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)benzoyl]-4-(3-methoxypropyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(hydroxymethyl)benzoyl]-4-(3-methoxypropyl)-1,4-diazepan-6-ol
• 别名: 1-[4-(hydroxymethyl)benzoyl]-4-(3-methoxypropyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.349574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.666057
• LogD (pH = 7.4): -0.9111082
• Log P: -0.26634267
• 摩尔折射率: 89.6672 cm^3
• 极化性: 34.315704 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.84
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6