4-(cyclopropylmethyl)-1-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 519811
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1c(cc(cc1C)O)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c(C)cc(cc1C)O)C
• InChI: InChI=1S/C21H32N2O2/c1-14(2)20-13-22(8-7-21(25)23(20)11-17-5-6-17)12-19-15(3)9-18(24)10-16(19)4/h9-10,14,17,20,24H,5-8,11-13H2,1-4H3
• InChIKey: FCLHLFRPVCIYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(4-hydroxy-2,6-dimethylbenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.772884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92829937
• LogD (pH = 7.4): 2.6495614
• Log P: 3.677674
• 摩尔折射率: 102.451 cm^3
• 极化性: 39.679264 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5