N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 790164
• 分子式: C16H16ClNO3
• 平均质量: 305.75614
• 单一同位素质量: 305.08187106
• SMILES: C(=O)(c1oc(cc1)CO)N(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N(C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClNO3/c17-12-3-1-2-11(8-12)9-18(13-4-5-13)16(20)15-7-6-14(10-19)21-15/h1-3,6-8,13,19H,4-5,9-10H2
• InChIKey: SQACRPIKHINCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.640235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2782185
• LogD (pH = 7.4): 2.2782183
• Log P: 2.2782185
• 摩尔折射率: 80.6427 cm^3
• 极化性: 30.622738 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.1
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5