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

• ChemBase编号: 348366
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(occ1)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H21N3O2/c1-13-12-15(4-6-18-13)19-7-3-8-20(10-9-19)17(21)16-5-11-22-14(16)2/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: JJMCUKGSYWQONU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12499424
• LogD (pH = 7.4): 0.069953375
• Log P: 1.3229424
• 摩尔折射率: 86.4415 cm^3
• 极化性: 31.87886 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: 1.82
• LOG S: -2.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2