N-ethyl-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)morpholin-3-yl]acetamide

• ChemBase编号: 546038
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(CC(=O)NCC)COCC2)cc1
• Canonical SMILES: CCNC(=O)CC1COCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H23N5O3S/c1-3-17-14(22)8-12-10-23-7-6-21(12)9-13-4-5-15(24-13)25-16-19-18-11-20(16)2/h4-5,11-12H,3,6-10H2,1-2H3,(H,17,22)
• InChIKey: RITOQYDERSQNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2829439
• LogD (pH = 7.4): 0.39063436
• Log P: 0.41173816
• 摩尔折射率: 97.4662 cm^3
• 极化性: 36.889553 Å^3
• 极化表面积: 85.42 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: 0.11
• LOG S: -3.27
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7