2-methoxy-N-(2-methoxy-5-{[(thiolan-3-yl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 650739
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: C(=O)(Nc1cc(NC(=O)COC)c(cc1)OC)NC1CCSC1
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NC1CSCC1
• InChI: InChI=1S/C15H21N3O4S/c1-21-8-14(19)18-12-7-10(3-4-13(12)22-2)16-15(20)17-11-5-6-23-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
• InChIKey: LHQMIQBUHXCWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxy-5-{[(thiolan-3-yl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(2-methoxy-5-{[(thiolan-3-yl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-methoxy-N-(2-methoxy-5-{[(tetrahydro-3-thienylamino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.515561
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6437969
• LogD (pH = 7.4): 0.6437657
• Log P: 0.64379734
• 摩尔折射率: 92.0157 cm^3
• 极化性: 34.19323 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6