N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-{4-[(5-methylfuran-2-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 731521
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(CC(=O)NCCCn2ncc(c2)C)COCC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc(o1)C)NCCCn1ncc(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-11-21-23(12-15)7-3-6-20-19(24)10-17-14-25-9-8-22(17)13-18-5-4-16(2)26-18/h4-5,11-12,17H,3,6-10,13-14H2,1-2H3,(H,20,24)
• InChIKey: LRPNNIQCZVQKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35323384
• LogD (pH = 7.4): 0.8562564
• Log P: 0.9504087
• 摩尔折射率: 111.2879 cm^3
• 极化性: 38.255913 Å^3
• 极化表面积: 72.53 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: 0.71
• LOG S: -2.43
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8