6-methyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 550229
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CCC1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N3O3/c1-15-5-6-18-17(12-15)19(25)13-16(22-18)14-23-7-3-8-24(10-9-23)21(26)20-4-2-11-27-20/h5-6,12-13,20H,2-4,7-11,14H2,1H3,(H,22,25)
• InChIKey: OBXRNGPFNCGRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.243167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0765575
• LogD (pH = 7.4): 1.9063168
• Log P: 1.941231
• 摩尔折射率: 103.9483 cm^3
• 极化性: 41.53252 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3