2-[(3-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 567382
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-16(6-7-18-19)17(21)20-8-9-23-15(12-20)11-13-4-3-5-14(10-13)22-2/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: MSXMSOFIWNHIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3158143
• LogD (pH = 7.4): 1.3158289
• Log P: 1.315829
• 摩尔折射率: 98.2862 cm^3
• 极化性: 33.038414 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3