2-{[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 581419
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)SCC(=O)O)CN1CCCNCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)SCC(=O)O)CN1CCNCCC1
• InChI: InChI=1S/C18H23N3O3S/c1-24-15-3-4-16-13(10-15)9-14(18(20-16)25-12-17(22)23)11-21-7-2-5-19-6-8-21/h3-4,9-10,19H,2,5-8,11-12H2,1H3,(H,22,23)
• InChIKey: WIFFKIFFVZNEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]sulfanyl}acetic acid
• 别名: {[3-(1,4-diazepan-1-ylmethyl)-6-methoxyquinolin-2-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4536338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6509215
• LogD (pH = 7.4): -0.7018129
• Log P: -0.6706351
• 摩尔折射率: 99.9106 cm^3
• 极化性: 40.08083 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.43
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6