3-[2-(dimethylamino)ethyl]-1-[4-(furan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 473219
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)c1ccco1)CC1CCCO1)C
• InChI: InChI=1S/C20H27N3O3/c1-22(2)11-12-23(15-18-5-3-13-25-18)20(24)21-17-9-7-16(8-10-17)19-6-4-14-26-19/h4,6-10,14,18H,3,5,11-13,15H2,1-2H3,(H,21,24)
• InChIKey: RLNVQLCXAPYARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[4-(furan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[4-(furan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-[4-(2-furyl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.029669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3835941
• LogD (pH = 7.4): 1.3720167
• Log P: 2.4694684
• 摩尔折射率: 103.192 cm^3
• 极化性: 40.380615 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7