1-(3-methylfuran-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 469164
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1c(cco1)C)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C17H21N3O2/c1-13-5-11-22-16(13)17(21)20-8-3-7-19(9-10-20)15-4-6-18-12-14(15)2/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: XRKYIWZHHHBCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3-methyl-2-furoyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95438904
• LogD (pH = 7.4): 1.0145876
• Log P: 1.9388548
• 摩尔折射率: 86.6602 cm^3
• 极化性: 31.879631 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2