N-cyclopropyl-4-methoxy-3-{[(thiolan-3-yl)carbamoyl]amino}benzamide

• ChemBase编号: 601869
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)NC1CCSC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CSCC1)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N3O3S/c1-22-14-5-2-10(15(20)17-11-3-4-11)8-13(14)19-16(21)18-12-6-7-23-9-12/h2,5,8,11-12H,3-4,6-7,9H2,1H3,(H,17,20)(H2,18,19,21)
• InChIKey: HRMCZHMSLMXJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-{[(thiolan-3-yl)carbamoyl]amino}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-{[(thiolan-3-yl)carbamoyl]amino}benzamide
• 别名: N-cyclopropyl-4-methoxy-3-{[(tetrahydro-3-thienylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.798349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1200889
• LogD (pH = 7.4): 1.1200728
• Log P: 1.1200894
• 摩尔折射率: 91.8856 cm^3
• 极化性: 34.384865 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.75
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5