N-[3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 492680
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N(C(c1ncccc1)COC)(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: COCC(N(C(=O)COc1cccc(c1)NC(=O)CC)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-4-19(24)22-15-8-7-9-16(12-15)27-14-20(25)23(2)18(13-26-3)17-10-5-6-11-21-17/h5-12,18H,4,13-14H2,1-3H3,(H,22,24)
• InChIKey: YZOYVXHZYKKYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.613113
• LogD (pH = 7.4): 1.6253089
• Log P: 1.625467
• 摩尔折射率: 102.4336 cm^3
• 极化性: 39.381252 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.73
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9