4-(cyclopropylmethyl)-1-[2-(3-hydroxyphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 830545
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(CN(C(=O)Cc2cc(O)ccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)18-13-21(9-8-19(24)22(18)12-15-6-7-15)20(25)11-16-4-3-5-17(23)10-16/h3-5,10,14-15,18,23H,6-9,11-13H2,1-2H3
• InChIKey: CHZYVULWGTXYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(3-hydroxyphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(3-hydroxyphenyl)acetyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)acetyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.216316
• LogD (pH = 7.4): 2.2124293
• Log P: 2.2163665
• 摩尔折射率: 96.7491 cm^3
• 极化性: 37.673843 Å^3
• 极化表面积: 60.85 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: 2.27
• LOG S: -3.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5