N-cyclopropyl-4-methoxy-3-{[methyl(thiophen-3-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 523797
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N(Cc1cscc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1cscc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-21(10-12-7-8-25-11-12)18(23)20-15-9-13(3-6-16(15)24-2)17(22)19-14-4-5-14/h3,6-9,11,14H,4-5,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: CRGQZEDPRACJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-{[methyl(thiophen-3-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-{[methyl(thiophen-3-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({[methyl(3-thienylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.2118666
• Log P: 2.2118876
• 摩尔折射率: 98.759 cm^3
• 极化性: 36.614754 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
• Acid pKa: 11.698202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2118871

Provided by Chembridge

• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2