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

• ChemBase编号: 475047
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: N1(C(=O)c2c(cco2)C)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1occc1C
• InChI: InChI=1S/C22H24N4O4S/c1-15-6-8-29-21(15)22(28)26-11-19(30-13-17-5-3-4-7-23-17)10-25(20(27)12-26)9-18-14-31-16(2)24-18/h3-8,14,19H,9-13H2,1-2H3
• InChIKey: UCFLFUMSWAGCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.36974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9715201
• LogD (pH = 7.4): 0.98052496
• Log P: 0.9806408
• 摩尔折射率: 114.4798 cm^3
• 极化性: 43.7695 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6