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

• ChemBase编号: 741918
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(C(N2CCOCC2)C(=O)O)cc(c(NC(=O)NCC)cc1)OC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)C(N1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/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: LBGPZGKWQCRQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6248062
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3280367
• LogD (pH = 7.4): -2.6141372
• Log P: -0.94668734
• 摩尔折射率: 89.1533 cm^3
• 极化性: 33.825745 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 0.69
• LOG S: -4.32
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6