{4-[3-(2-methylphenyl)benzoyl]morpholin-2-yl}methanamine

• ChemBase编号: 767367
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-14-5-2-3-8-18(14)15-6-4-7-16(11-15)19(22)21-9-10-23-17(12-20)13-21/h2-8,11,17H,9-10,12-13,20H2,1H3
• InChIKey: KGGJTOPDOWBGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(2-methylphenyl)benzoyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[3-(2-methylphenyl)benzoyl]morpholin-2-yl}methanamine
• 别名: ({4-[(2'-methylbiphenyl-3-yl)carbonyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44007513
• LogD (pH = 7.4): 0.8408207
• Log P: 2.476168
• 摩尔折射率: 91.8017 cm^3
• 极化性: 36.598545 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.68
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3