2-methoxy-N-[2-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 611548
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(NC(=O)NCCCC2COCC2)cccc1NC(=O)COC)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCCC1COCC1
• InChI: InChI=1S/C18H27N3O4/c1-13-15(20-17(22)12-24-2)6-3-7-16(13)21-18(23)19-9-4-5-14-8-10-25-11-14/h3,6-7,14H,4-5,8-12H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: MJEZSRLZRRMZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{2-methyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.816993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5444524
• LogD (pH = 7.4): 1.5444509
• Log P: 1.5444524
• 摩尔折射率: 98.7465 cm^3
• 极化性: 36.567104 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.96
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8