N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 390456
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H26N4O/c1-16-14-20(8-9-22-16)24-10-3-11-25(13-12-24)21(26)23-19-7-6-17-4-2-5-18(17)15-19/h6-9,14-15H,2-5,10-13H2,1H3,(H,23,26)
• InChIKey: DDHAKELOQFODGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.73851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5964091
• LogD (pH = 7.4): 1.7913575
• Log P: 3.0443456
• 摩尔折射率: 106.1209 cm^3
• 极化性: 39.215855 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2