N-[(3-methoxyphenyl)methyl]-2-{4-[2-(1H-1,2,4-triazol-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 663246
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C(=O)(N1C(CC(=O)NCc2cc(OC)ccc2)COCC1)Cn1ncnc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1COCCN1C(=O)Cn1cncn1
• InChI: InChI=1S/C18H23N5O4/c1-26-16-4-2-3-14(7-16)9-20-17(24)8-15-11-27-6-5-23(15)18(25)10-22-13-19-12-21-22/h2-4,7,12-13,15H,5-6,8-11H2,1H3,(H,20,24)
• InChIKey: RGMGZMSEDKNBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-{4-[2-(1H-1,2,4-triazol-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-{4-[2-(1,2,4-triazol-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-(3-methoxybenzyl)-2-[4-(1H-1,2,4-triazol-1-ylacetyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.011103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62742764
• LogD (pH = 7.4): -0.6272256
• Log P: -0.62722296
• 摩尔折射率: 109.1591 cm^3
• 极化性: 37.395287 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.69
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7