1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 487121
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C(c1scnc1)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O3S/c28-22-15-27(23(29)21-12-25-17-31-21)14-20(30-16-19-6-9-24-10-7-19)13-26(22)11-8-18-4-2-1-3-5-18/h1-7,9-10,12,17,20H,8,11,13-16H2
• InChIKey: WZHVWCBMEORRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431564
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4376329
• LogD (pH = 7.4): 1.5405339
• Log P: 1.5420649
• 摩尔折射率: 118.1905 cm^3
• 极化性: 45.17147 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.95
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7