N-{2-[methyl(phenyl)amino]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 474034
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)NCC(N(c2ccccc2)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-16(22(2)18-6-4-3-5-7-18)13-21-20(24)17-12-19(26-15-17)14-23-8-10-25-11-9-23/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: UIECFUJEVDKFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[methyl(phenyl)amino]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{2-[methyl(phenyl)amino]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{2-[methyl(phenyl)amino]propyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.903183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7822864
• LogD (pH = 7.4): 2.1502576
• Log P: 2.157045
• 摩尔折射率: 102.9776 cm^3
• 极化性: 38.827637 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7