1-{6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 824015
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-10(17)15-5-6-16(8-11(18)7-15)14(19)13-4-3-12(21-13)9-20-2/h3-4,11,18H,5-9H2,1-2H3
• InChIKey: MKRCUXLEYOWIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36398533
• LogD (pH = 7.4): -0.3639853
• Log P: -0.36398524
• 摩尔折射率: 79.4547 cm^3
• 极化性: 30.313486 Å^3
• 极化表面积: 70.08 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: -0.92
• LOG S: -2.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3