N-methyl-3-[3-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 533317
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-9-10-24-16(13)12-21(3)18(23)20-15-6-4-5-14(11-15)7-8-17(22)19-2/h4-6,9-11H,7-8,12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: UDEFIOLQGKBRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[3-({methyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{3-[({methyl[(3-methyl-2-thienyl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.350754
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.974589
• LogD (pH = 7.4): 2.9745886
• Log P: 2.974589
• 摩尔折射率: 98.5623 cm^3
• 极化性: 36.76668 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6