3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 689602
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-15-5-2-6-16-13-17(20(25)22-19(15)16)14-23-8-4-9-24(11-10-23)21(26)18-7-3-12-27-18/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,22,25)
• InChIKey: CZXNLRDJFDIWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19321465
• LogD (pH = 7.4): 1.7327958
• Log P: 1.9824843
• 摩尔折射率: 106.4271 cm^3
• 极化性: 39.066505 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 3