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

• ChemBase编号: 750650
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(n(nc1C)CCNC(=O)CC1N(Cc2oc(cc2)C)CCOC1)C
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc(o1)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C18H27N5O3/c1-13-4-5-17(26-13)11-22-8-9-25-12-16(22)10-18(24)19-6-7-23-15(3)20-14(2)21-23/h4-5,16H,6-12H2,1-3H3,(H,19,24)
• InChIKey: USZWJVVXOMECNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0464267
• LogD (pH = 7.4): 0.16457008
• Log P: 0.25874162
• 摩尔折射率: 109.6205 cm^3
• 极化性: 37.32052 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: -0.49
• LOG S: -2.73
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7