N-ethyl-4-{[(oxolan-3-yl)carbamoyl]amino}-N-phenylbenzamide

• ChemBase编号: 450012
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)NC2CCOC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)NC1CCOC1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-23(18-6-4-3-5-7-18)19(24)15-8-10-16(11-9-15)21-20(25)22-17-12-13-26-14-17/h3-11,17H,2,12-14H2,1H3,(H2,21,22,25)
• InChIKey: NBGFSCPECVOUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[(oxolan-3-yl)carbamoyl]amino}-N-phenylbenzamide
• IUPAC传统名: N-ethyl-4-{[(oxolan-3-yl)carbamoyl]amino}-N-phenylbenzamide
• 别名: N-ethyl-N-phenyl-4-{[(tetrahydrofuran-3-ylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.853696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3150718
• LogD (pH = 7.4): 2.3150704
• Log P: 2.3150718
• 摩尔折射率: 101.5025 cm^3
• 极化性: 38.122353 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5