3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 363878
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-15-11-16(2)23(21-15)8-7-20(24)22-9-10-26-19(14-22)13-17-5-4-6-18(12-17)25-3/h4-6,11-12,19H,7-10,13-14H2,1-3H3
• InChIKey: RYIXUJXBUHLWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7811418
• LogD (pH = 7.4): 1.7841343
• Log P: 1.7841727
• 摩尔折射率: 111.6777 cm^3
• 极化性: 38.679993 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5