N-methyl-N-[(5-{[methyl(quinolin-5-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 350059
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1c2c(nccc2)ccc1)C)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-21(12-15-6-4-8-19-18(15)7-5-11-20-19)13-16-9-10-17(25-16)14-22(2)26(3,23)24/h4-11H,12-14H2,1-3H3
• InChIKey: HCEAXGFKXTXPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl(quinolin-5-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[methyl(quinolin-5-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[methyl(5-quinolinylmethyl)amino]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3261139
• LogD (pH = 7.4): 0.4432665
• Log P: 1.440348
• 摩尔折射率: 101.8179 cm^3
• 极化性: 41.273003 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6