N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 498190
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: C(=O)(N1CCSCC1)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCSCC1
• InChI: InChI=1S/C14H19N3O3S/c1-15-13(18)11-9-10(3-4-12(11)20-2)16-14(19)17-5-7-21-8-6-17/h3-4,9H,5-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: LYTGPBVDZPKYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-{4-methoxy-3-[(methylamino)carbonyl]phenyl}thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60256654
• LogD (pH = 7.4): 0.60256624
• Log P: 0.60256666
• 摩尔折射率: 85.1895 cm^3
• 极化性: 31.436722 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3