3-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide

• ChemBase编号: 474631
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: N1(C(=O)NCc2sccc2)C(CC(=O)Nc2cc(c(cc2)C)F)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)NCc1cccs1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H22FN3O3S/c1-13-4-5-14(9-17(13)20)22-18(24)10-15-12-26-7-6-23(15)19(25)21-11-16-3-2-8-27-16/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: XCFMXVVWQQZLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
• IUPAC传统名: 3-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
• 别名: 3-{2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}-N-(2-thienylmethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.706635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5912366
• LogD (pH = 7.4): 2.5912366
• Log P: 2.5912368
• 摩尔折射率: 102.3988 cm^3
• 极化性: 38.333637 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.44
• LOG S: -4.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5