2-[methyl(phenyl)amino]-1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 672959
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CN(c2ccccc2)C)C(CC(=O)N2CCCOCC2)COCC1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCOCC1CC(=O)N1CCOCCC1
• InChI: InChI=1S/C20H29N3O4/c1-21(17-6-3-2-4-7-17)15-20(25)23-10-13-27-16-18(23)14-19(24)22-8-5-11-26-12-9-22/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: CBABJIPTNTWVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}ethanone
• 别名: N-methyl-N-(2-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-morpholinyl}-2-oxoethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.506521
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23781343
• LogD (pH = 7.4): 0.23781396
• Log P: 0.23781396
• 摩尔折射率: 103.271 cm^3
• 极化性: 39.62156 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5