3-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 825609
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-7-6-16-12-17(20(25)22-19(16)13-18)14-23-8-3-9-24(11-10-23)21(26)15-4-2-5-15/h6-7,12-13,15H,2-5,8-11,14H2,1H3,(H,22,25)
• InChIKey: NYBYBPSPXXVTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42334193
• LogD (pH = 7.4): 1.235424
• Log P: 1.6213355
• 摩尔折射率: 106.7879 cm^3
• 极化性: 40.204643 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4