N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 748859
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(C(=O)NC2(CC2)Cc2ccc(Cl)cc2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H21ClN2O2/c1-21(2)12-15-7-8-16(23-15)17(22)20-18(9-10-18)11-13-3-5-14(19)6-4-13/h3-8H,9-12H2,1-2H3,(H,20,22)
• InChIKey: CQXIBBWCPFFYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.1397915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92081475
• LogD (pH = 7.4): 2.5834837
• Log P: 2.975719
• 摩尔折射率: 92.1174 cm^3
• 极化性: 35.1794 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6