methyl 3-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 756883
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H26N4O5S/c1-15-23-17(14-31-15)9-19(26)25-11-18(30-13-16-3-6-22-7-4-16)10-24(20(27)12-25)8-5-21(28)29-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3
• InChIKey: UGLNXGUKLLXZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-[4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.443008
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35932314
• LogD (pH = 7.4): -0.2550864
• Log P: -0.2535383
• 摩尔折射率: 112.712 cm^3
• 极化性: 43.92038 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.01
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8