methyl 2-(4-{[(1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]amino}phenoxy)acetate

• ChemBase编号: 851509
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(NC1Cc2c(CC1)cccc2)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-25-19(23)13-26-18-10-8-16(9-11-18)21-20(24)22-17-7-6-14-4-2-3-5-15(14)12-17/h2-5,8-11,17H,6-7,12-13H2,1H3,(H2,21,22,24)
• InChIKey: VYLKAVQNXSGHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]amino}phenoxy)acetate
• IUPAC传统名: methyl 2-(4-{[(1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]amino}phenoxy)acetate
• 别名: methyl (4-{[(1,2,3,4-tetrahydronaphthalen-2-ylamino)carbonyl]amino}phenoxy)acetate

理论计算性质

JChem

• Acid pKa: 14.152077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1246514
• LogD (pH = 7.4): 3.1246512
• Log P: 3.1246514
• 摩尔折射率: 98.7597 cm^3
• 极化性: 37.701603 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6