N-{[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 609345
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(C1CC1)Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N2O4S/c1-20(26(3,22)23)13-17-10-11-18(25-17)14-21(16-8-9-16)12-15-6-4-5-7-19(15)24-2/h4-7,10-11,16H,8-9,12-14H2,1-3H3
• InChIKey: JDFOVOKZESEHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[cyclopropyl(2-methoxybenzyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2464975
• LogD (pH = 7.4): 1.318534
• Log P: 1.5905867
• 摩尔折射率: 101.571 cm^3
• 极化性: 40.14807 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.6
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8