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

• ChemBase编号: 378144
• 分子式: C20H24N4O5S
• 平均质量: 432.49336
• 单一同位素质量: 432.14674089
• SMILES: N1(C(=O)Cc2ncsc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1ncsc1
• InChI: InChI=1S/C20H24N4O5S/c1-28-20(27)4-7-23-9-17(29-12-15-2-5-21-6-3-15)10-24(11-19(23)26)18(25)8-16-13-30-14-22-16/h2-3,5-6,13-14,17H,4,7-12H2,1H3
• InChIKey: JPJCINZGBGLLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[2-oxo-6-(4-pyridinylmethoxy)-4-(1,3-thiazol-4-ylacetyl)-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): -0.48122993
• LogD (pH = 7.4): -0.37813652
• Log P: -0.37660304
• 摩尔折射率: 108.2713 cm^3
• 极化性: 42.170704 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: 1.96
• LOG S: -1.32
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8