N-[3-(hydroxymethyl)-2-methylphenyl]-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 711152
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N2C(CC(=O)Nc3c(c(CO)ccc3)C)COCC2)nc(sc1)C
• Canonical SMILES: OCc1cccc(c1C)NC(=O)CC1COCCN1C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H23N3O4S/c1-12-14(9-23)4-3-5-16(12)21-18(24)8-15-10-26-7-6-22(15)19(25)17-11-27-13(2)20-17/h3-5,11,15,23H,6-10H2,1-2H3,(H,21,24)
• InChIKey: YSRJGOMYMGUVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.112754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1755793
• LogD (pH = 7.4): 1.1755822
• Log P: 1.1755823
• 摩尔折射率: 103.87 cm^3
• 极化性: 38.81783 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.59
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5