5-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 333298
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1Oc2c(OC1)cccc2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O5/c1-23(2)19(24)15-10-13(8-9-16(15)26-3)22-20(25)21-11-14-12-27-17-6-4-5-7-18(17)28-14/h4-10,14H,11-12H2,1-3H3,(H2,21,22,25)
• InChIKey: HQOHMVBNJDVPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-({[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}amino)-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.812158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6160283
• LogD (pH = 7.4): 1.6160282
• Log P: 1.6160283
• 摩尔折射率: 104.546 cm^3
• 极化性: 39.326584 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5