1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 314832
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-9-13(2)22(18(24)20-12)11-17(23)21-7-8-25-16(10-21)14-3-5-15(19)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3
• InChIKey: YRQWWTAANLOGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.176016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3235946
• LogD (pH = 7.4): 1.3235947
• Log P: 1.3235947
• 摩尔折射率: 96.1334 cm^3
• 极化性: 36.470547 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3