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

• ChemBase编号: 506038
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: N1(C(=O)Cc2ncsc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)Cc1ncsc1
• InChI: InChI=1S/C22H28N4O4S/c27-21(8-19-15-31-16-24-19)26-12-20(30-14-18-2-1-5-23-9-18)11-25(22(28)13-26)10-17-3-6-29-7-4-17/h1-2,5,9,15-17,20H,3-4,6-8,10-14H2
• InChIKey: NJJQKAGBIBWZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(1,3-thiazol-4-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445475
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12394685
• LogD (pH = 7.4): 0.18346585
• Log P: 0.1842937
• 摩尔折射率: 116.0117 cm^3
• 极化性: 44.99186 Å^3
• 极化表面积: 84.86 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: 1.73
• LOG S: -1.52
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7