N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 729314
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(C(=O)NCCC(=O)NCC(c2occc2)N(CC)CC)c(F)cccc1
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)CCNC(=O)c1ccccc1F)CC
• InChI: InChI=1S/C20H26FN3O3/c1-3-24(4-2)17(18-10-7-13-27-18)14-23-19(25)11-12-22-20(26)15-8-5-6-9-16(15)21/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: FUGHVCPOOQBEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(diethylamino)-2-(2-furyl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.243109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5905098
• LogD (pH = 7.4): 1.1760206
• Log P: 1.8987409
• 摩尔折射率: 101.9424 cm^3
• 极化性: 38.620182 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 10