N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 606062
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1cc(oc1)CN1CCOCC1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-13-18(15(3)22(5)20-13)14(2)21(4)19(24)16-10-17(26-12-16)11-23-6-8-25-9-7-23/h10,12,14H,6-9,11H2,1-5H3
• InChIKey: JPYPQWPOIQOONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]furan-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6223964
• LogD (pH = 7.4): 0.94802046
• Log P: 0.9542209
• 摩尔折射率: 112.6139 cm^3
• 极化性: 37.958794 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5