N-[3-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 521697
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C20H31N3O4/c1-4-19(24)21-16-7-5-8-17(13-16)27-15-20(25)23(11-10-22(2)3)14-18-9-6-12-26-18/h5,7-8,13,18H,4,6,9-12,14-15H2,1-3H3,(H,21,24)
• InChIKey: UQJVDSUQUFTXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5451366
• LogD (pH = 7.4): 0.21019416
• Log P: 1.3094472
• 摩尔折射率: 105.9851 cm^3
• 极化性: 40.693047 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10