4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide

• ChemBase编号: 717481
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)NCC2OCCOC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)NCC1OCCOC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-2-24(18-6-4-3-5-7-18)20(25)16-8-10-17(11-9-16)23-21(26)22-14-19-15-27-12-13-28-19/h3-11,19H,2,12-15H2,1H3,(H2,22,23,26)
• InChIKey: VAMYZGTUHXNORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide
• IUPAC传统名: 4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-N-ethyl-N-phenylbenzamide
• 别名: 4-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)-N-ethyl-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 12.873322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2081366
• LogD (pH = 7.4): 2.2081354
• Log P: 2.2081366
• 摩尔折射率: 107.6806 cm^3
• 极化性: 40.666462 Å^3
• 极化表面积: 79.9 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: 1.92
• LOG S: -3.63
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6