2-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxybenzoyl)morpholine

• ChemBase编号: 471818
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(C(=O)N2CCCC2)OCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCOC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O6/c1-24-14-10-13(11-15(25-2)17(14)26-3)18(22)21-8-9-27-16(12-21)19(23)20-6-4-5-7-20/h10-11,16H,4-9,12H2,1-3H3
• InChIKey: VYWZVGMWOPBTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxybenzoyl)morpholine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxybenzoyl)morpholine
• 别名: 2-(1-pyrrolidinylcarbonyl)-4-(3,4,5-trimethoxybenzoyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.62816
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3158705
• LogD (pH = 7.4): 0.31587058
• Log P: 0.31587058
• 摩尔折射率: 98.3804 cm^3
• 极化性: 37.828243 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 5