2-[(2-{[2-(diethylamino)-2-(furan-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 790124
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)NCC(c2occc2)N(CC)CC)c(NCC(=O)O)cccc1
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1ccccc1NCC(=O)O)CC
• InChI: InChI=1S/C19H25N3O4/c1-3-22(4-2)16(17-10-7-11-26-17)12-21-19(25)14-8-5-6-9-15(14)20-13-18(23)24/h5-11,16,20H,3-4,12-13H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: ROMWMCPMJHTLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(diethylamino)-2-(furan-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(diethylamino)-2-(furan-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[2-(diethylamino)-2-(2-furyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4411657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5085434
• LogD (pH = 7.4): -0.5754397
• Log P: -0.5042154
• 摩尔折射率: 100.5015 cm^3
• 极化性: 37.553204 Å^3
• 极化表面积: 94.81 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 10