N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(2-phenylethyl)morpholin-3-yl]acetamide

• ChemBase编号: 371624
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(n(nc1)C)CCNC(=O)CC1N(CCc2ccccc2)CCOC1
• Canonical SMILES: O=C(CC1COCCN1CCc1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C19H27N5O2/c1-23-18(21-15-22-23)7-9-20-19(25)13-17-14-26-12-11-24(17)10-8-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,20,25)
• InChIKey: FVVMONJZWMIYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(2-phenylethyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(2-phenylethyl)morpholin-3-yl]acetamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(2-phenylethyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.557405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1066799
• LogD (pH = 7.4): 0.55758524
• Log P: 0.9522926
• 摩尔折射率: 112.3198 cm^3
• 极化性: 38.65188 Å^3
• 极化表面积: 72.28 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: 0.03
• LOG S: -3.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8