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

• ChemBase编号: 418029
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(CN(C(=O)Cc2cc(c(cc2)O)Cl)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H27ClN2O3/c1-13(2)17-12-22(8-7-19(25)23(17)11-14-3-4-14)20(26)10-15-5-6-18(24)16(21)9-15/h5-6,9,13-14,17,24H,3-4,7-8,10-12H2,1-2H3
• InChIKey: FRZZOTXWYAOFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8188229
• LogD (pH = 7.4): 2.7097158
• Log P: 2.8204112
• 摩尔折射率: 101.5539 cm^3
• 极化性: 39.580982 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: 2.82
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5