N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 823406
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-14-4-5-21-18(10-14)19(15-2-3-15)22-20(24)16-11-17(26-13-16)12-23-6-8-25-9-7-23/h4-5,10-11,13,15,19H,2-3,6-9,12H2,1H3,(H,22,24)
• InChIKey: HHPCWTKUUGCSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.881693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.518285
• LogD (pH = 7.4): 1.9176824
• Log P: 1.9249327
• 摩尔折射率: 98.7032 cm^3
• 极化性: 37.828392 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6