3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 703977
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2c(cncc2)C)CCC1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H21ClN4O2/c1-13-12-19-6-5-15(13)21-7-2-8-22(10-9-21)17(23)4-3-14-11-16(18)20-24-14/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: ZPQGYZOCSPKHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75831586
• LogD (pH = 7.4): 0.8185143
• Log P: 1.7427816
• 摩尔折射率: 95.2201 cm^3
• 极化性: 35.12753 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4