N-(cyclopropylmethyl)-2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}morpholin-3-yl)acetamide

• ChemBase编号: 529150
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C(CC(=O)NCC2CC2)COCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCOCC1CC(=O)NCC1CC1
• InChI: InChI=1S/C20H29N3O4/c1-3-17-18(7-4-14(2)22-17)27-13-20(25)23-8-9-26-12-16(23)10-19(24)21-11-15-5-6-15/h4,7,15-16H,3,5-6,8-13H2,1-2H3,(H,21,24)
• InChIKey: ZEWVJRXQBPXURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}morpholin-3-yl)acetamide
• 别名: N-(cyclopropylmethyl)-2-(4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.171483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18180536
• LogD (pH = 7.4): 0.41576627
• Log P: 0.4331445
• 摩尔折射率: 100.064 cm^3
• 极化性: 39.2662 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8