[4-(2,4-difluoro-3-methoxybenzoyl)morpholin-2-yl]methanamine

• ChemBase编号: 603826
• 分子式: C13H16F2N2O3
• 平均质量: 286.2745464
• 单一同位素质量: 286.11289882
• SMILES: c1(C(=O)N2CC(OCC2)CN)c(c(c(cc1)F)OC)F
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C13H16F2N2O3/c1-19-12-10(14)3-2-9(11(12)15)13(18)17-4-5-20-8(6-16)7-17/h2-3,8H,4-7,16H2,1H3
• InChIKey: SRILGDIPWAFAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2,4-difluoro-3-methoxybenzoyl)morpholin-2-yl]methanamine
• IUPAC传统名: [4-(2,4-difluoro-3-methoxybenzoyl)morpholin-2-yl]methanamine
• 别名: 1-[4-(2,4-difluoro-3-methoxybenzoyl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.472989
• LogD (pH = 7.4): -1.1920934
• Log P: 0.44325367
• 摩尔折射率: 68.5203 cm^3
• 极化性: 25.901949 Å^3
• 极化表面积: 64.79 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: 1
• Log P: -0.44
• LOG S: -2.22
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3