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

• ChemBase编号: 758338
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCN(C(=O)c2cocc2)CCC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H23N3O3/c24-19(17-7-12-26-14-17)22-8-2-9-23(11-10-22)20(25)21-18-6-5-15-3-1-4-16(15)13-18/h5-7,12-14H,1-4,8-11H2,(H,21,25)
• InChIKey: CVJIZXXNRUYUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.460842
• LogD (pH = 7.4): 2.4608417
• Log P: 2.460842
• 摩尔折射率: 100.6429 cm^3
• 极化性: 36.937393 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2