benzyl 3-{[(pyridin-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate

• ChemBase编号: 696802
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)OCc2ccccc2)C(CC(=O)NCc2ncccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)OCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c24-19(22-13-17-8-4-5-9-21-17)12-18-15-26-11-10-23(18)20(25)27-14-16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H,22,24)
• InChIKey: LNKPXAYBLQGDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(pyridin-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate
• IUPAC传统名: benzyl 3-{[(pyridin-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate
• 别名: benzyl 3-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-4-morpholinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.036722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3041142
• LogD (pH = 7.4): 1.3218653
• Log P: 1.3220967
• 摩尔折射率: 98.6766 cm^3
• 极化性: 38.683697 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.2
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7