1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 432165
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-20-7-6-16(13-20)12-19(22)21-8-9-24-18(14-21)11-15-4-3-5-17(10-15)23-2/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3
• InChIKey: OQRNTHFCVHHXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 2-(3-methoxybenzyl)-4-[(1-methyl-1H-pyrrol-3-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2516935
• LogD (pH = 7.4): 2.2516935
• Log P: 2.2516935
• 摩尔折射率: 93.2122 cm^3
• 极化性: 35.966732 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.48
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4