1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase编号: 691026
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2oc(cc2)C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H21N3O5S/c1-11-5-7-13(24-11)10-19(2)16(20)17-12-6-8-15(23-3)14(9-12)18-25(4,21)22/h5-9,18H,10H2,1-4H3,(H,17,20)
• InChIKey: WXMYJGHJQUIDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-{2-methoxy-5-[({methyl[(5-methyl-2-furyl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.493563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5206286
• LogD (pH = 7.4): 0.30594632
• Log P: 0.52451175
• 摩尔折射率: 94.6907 cm^3
• 极化性: 36.166725 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5