5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase编号: 761516
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-12-8-9-26-17(12)11-22(14-5-6-14)19(24)21-13-4-7-16(25-3)15(10-13)18(23)20-2/h4,7-10,14H,5-6,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: GVOZOPIOUQHYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-[({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.346662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8577483
• LogD (pH = 7.4): 2.8577478
• Log P: 2.8577483
• 摩尔折射率: 103.5843 cm^3
• 极化性: 38.370388 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6