2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 597149
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc(c(NC(=O)NCC)cc1)OC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C16H23N3O4S/c1-3-17-16(22)18-12-5-4-11(10-13(12)23-2)14(15(20)21)19-6-8-24-9-7-19/h4-5,10,14H,3,6-9H2,1-2H3,(H,20,21)(H2,17,18,22)
• InChIKey: ZIKBTIVKWLNYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: {4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}(thiomorpholin-4-yl)acetic acid
• 别名: (4-{[(ethylamino)carbonyl]amino}-3-methoxyphenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.4901406
• Log P: -1.4304821
• 摩尔折射率: 95.4389 cm^3
• 极化性: 36.163837 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.046055
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4310226

Provided by Chembridge

• Log P: 1.65
• LOG S: -5.26
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3