2-(4-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}morpholin-3-yl)acetic acid

• ChemBase编号: 355209
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-14-17(20(26)23-9-10-27-13-16(23)11-19(24)25)6-4-7-18(14)22-12-15-5-2-3-8-21-15/h2-8,16,22H,9-13H2,1H3,(H,24,25)
• InChIKey: ZBZLKVXKXXTTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}morpholin-3-yl)acetic acid
• 别名: (4-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.4427943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0412484
• LogD (pH = 7.4): -1.6497518
• Log P: 0.84771127
• 摩尔折射率: 101.627 cm^3
• 极化性: 38.15643 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.68
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6