1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 328519
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)O)CN(Cc2sc(cc2)C)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1cocc1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20N2O4S/c1-12-2-3-15(24-12)10-18-5-6-19(9-14(8-18)17(21)22)16(20)13-4-7-23-11-13/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: BQVDUYDTKATOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-furoyl)-4-[(5-methyl-2-thienyl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.545448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5039718
• LogD (pH = 7.4): -0.5606291
• Log P: -0.50306624
• 摩尔折射率: 90.893 cm^3
• 极化性: 34.324978 Å^3
• 极化表面积: 73.99 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: 1.54
• LOG S: -3.06
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4