4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 525872
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)N(C)C)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O2/c1-18(2)17(22)20-8-7-19(11-16(21)12-20)15-9-13-5-3-4-6-14(13)10-15/h3-6,15-16,21H,7-12H2,1-2H3
• InChIKey: CBLWSUPBFSBGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.494271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7310053
• LogD (pH = 7.4): 0.04236902
• Log P: 0.86044496
• 摩尔折射率: 87.0894 cm^3
• 极化性: 33.461758 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.92
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1