methyl 4-{[benzyl(oxolan-2-ylmethyl)carbamoyl]amino}-3-methylbenzoate

• ChemBase编号: 842143
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N(Cc1ccccc1)CC1OCCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O4/c1-16-13-18(21(25)27-2)10-11-20(16)23-22(26)24(15-19-9-6-12-28-19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: VZJRDVTYIWPXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[benzyl(oxolan-2-ylmethyl)carbamoyl]amino}-3-methylbenzoate
• IUPAC传统名: methyl 4-{[benzyl(oxolan-2-ylmethyl)carbamoyl]amino}-3-methylbenzoate
• 别名: methyl 4-({[benzyl(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.717353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9847233
• LogD (pH = 7.4): 3.9847212
• Log P: 3.9847233
• 摩尔折射率: 109.3249 cm^3
• 极化性: 41.292953 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7