4-(furan-3-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 856630
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: N1(C(=O)CN(Cc2cocc2)CC(C1)OCc1ncccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)Cc1ccoc1
• InChI: InChI=1S/C21H24N4O3S/c1-16-23-19(15-29-16)9-25-11-20(28-14-18-4-2-3-6-22-18)10-24(12-21(25)26)8-17-5-7-27-13-17/h2-7,13,15,20H,8-12,14H2,1H3
• InChIKey: UWCNQTQRBSGAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-furylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54356796
• LogD (pH = 7.4): 1.1724317
• Log P: 1.1906227
• 摩尔折射率: 109.232 cm^3
• 极化性: 42.473743 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -0.87
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7