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

• ChemBase编号: 495835
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(C(=O)N2C(CC(=O)NCCc3ncnn3C)COCC2)c(occ1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccoc1C)NCCc1ncnn1C
• InChI: InChI=1S/C17H23N5O4/c1-12-14(4-7-26-12)17(24)22-6-8-25-10-13(22)9-16(23)18-5-3-15-19-11-20-21(15)2/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: KRUWSDKFWIBZRQ-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-methylfuran-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(2-methylfuran-3-carbonyl)morpholin-3-yl]acetamide
• 别名: 2-[4-(2-methyl-3-furoyl)-3-morpholinyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.874571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64006865
• LogD (pH = 7.4): -0.6399674
• Log P: -0.6399661
• 摩尔折射率: 105.557 cm^3
• 极化性: 35.117733 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.92
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6