N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 579076
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCc1ccncc1)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCc1ccncc1
• InChI: InChI=1S/C16H23N3O3S/c1-18(11-8-14-6-9-17-10-7-14)12-15-4-5-16(22-15)13-19(2)23(3,20)21/h4-7,9-10H,8,11-13H2,1-3H3
• InChIKey: XCOWGFLQZDJGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-[(5-{[methyl(2-pyridin-4-ylethyl)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): -2.7125535
• LogD (pH = 7.4): -0.7938098
• Log P: 0.35368216
• 摩尔折射率: 90.4947 cm^3
• 极化性: 35.54612 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7