1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 403434
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18ClN3O4/c18-13-3-1-12(2-4-13)14-11-21(9-10-25-14)16(23)6-8-20-7-5-15(22)19-17(20)24/h1-5,7,14H,6,8-11H2,(H,19,22,24)
• InChIKey: OSRCIYGOPDNFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(4-chlorophenyl)morpholin-4-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8935515
• LogD (pH = 7.4): 0.89171374
• Log P: 0.893575
• 摩尔折射率: 91.4277 cm^3
• 极化性: 35.171467 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4