ethyl 2-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 347095
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)NCCN2CCOCC2)c(NCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c1-2-24-16(21)13-19-15-6-4-3-5-14(15)17(22)18-7-8-20-9-11-23-12-10-20/h3-6,19H,2,7-13H2,1H3,(H,18,22)
• InChIKey: VDMLQRKXKSWGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl [(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.383908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30078435
• LogD (pH = 7.4): 0.93257606
• Log P: 0.95116967
• 摩尔折射率: 92.9228 cm^3
• 极化性: 35.00335 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9