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

• ChemBase编号: 686857
• 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)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-16(10-18-19-12)17(21)20-6-7-23-15(11-20)9-13-4-3-5-14(8-13)22-2/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,18,19)
• InChIKey: YVYACGDVPISYIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4033207
• LogD (pH = 7.4): 1.4034984
• Log P: 1.4035221
• 摩尔折射率: 87.7842 cm^3
• 极化性: 33.03753 Å^3
• 极化表面积: 67.45 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: 1.78
• LOG S: -3.28
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3