methyl 4-[({1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]benzoate

• ChemBase编号: 367080
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C18H23N5O4/c1-26-18(25)15-4-2-14(3-5-15)12-19-17(24)16-13-23(21-20-16)7-6-22-8-10-27-11-9-22/h2-5,13H,6-12H2,1H3,(H,19,24)
• InChIKey: AIFFELQVDNMEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazol-4-yl}formamido)methyl]benzoate
• 别名: methyl 4-{[({1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.656677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06457859
• LogD (pH = 7.4): 0.967753
• Log P: 1.0084909
• 摩尔折射率: 110.653 cm^3
• 极化性: 37.486958 Å^3
• 极化表面积: 98.58 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: 8
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.74
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7