1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 470199
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCC(=O)NCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O3/c23-17-3-1-14(2-4-17)22-16(12-26-7-5-21(27)24-6-8-26)9-15-10-19-20(29-13-28-19)11-18(15)25-22/h1-4,9-11H,5-8,12-13H2,(H,24,27)
• InChIKey: MAQXBKBCCZOVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.1220455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46358848
• LogD (pH = 7.4): 2.2236311
• Log P: 3.2928557
• 摩尔折射率: 109.3918 cm^3
• 极化性: 45.26634 Å^3
• 极化表面积: 63.69 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: 2.55
• LOG S: -4.37
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3