4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 742361
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H](c2cc(OC)ccc2)C)cc1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C19H19N3O4/c1-12(14-4-3-5-16(10-14)26-2)20-18(24)13-6-8-15(9-7-13)22-11-17(23)21-19(22)25/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23,25)/t12-/m1/s1
• InChIKey: ANJCTURDUCDAKN-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4889902
• LogD (pH = 7.4): 1.4799113
• Log P: 1.4891073
• 摩尔折射率: 95.1901 cm^3
• 极化性: 36.18176 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5