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

• ChemBase编号: 502538
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)C1CCOC1
• InChI: InChI=1S/C21H26N4O4S/c1-15-23-18(14-30-15)8-24-9-19(29-13-17-4-2-3-6-22-17)10-25(11-20(24)26)21(27)16-5-7-28-12-16/h2-4,6,14,16,19H,5,7-13H2,1H3
• InChIKey: NDEFUAKWLSTPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.384775
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32397777
• LogD (pH = 7.4): -0.31497294
• Log P: -0.31485707
• 摩尔折射率: 110.3729 cm^3
• 极化性: 43.083084 Å^3
• 极化表面积: 84.86 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: 1.38
• LOG S: -1.31
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6