5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 530024
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(18-21-14-4-2-3-5-16(14)25-18)20-17(23)15-7-6-13(24-15)10-22-9-8-19-11-22/h6-9,11-12H,2-5,10H2,1H3,(H,20,23)
• InChIKey: NHWIZKRLRHCMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.110741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8147646
• LogD (pH = 7.4): 2.2796998
• Log P: 2.3412952
• 摩尔折射率: 95.404 cm^3
• 极化性: 35.787025 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5