N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 633958
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(NC(=O)CC2CN(C(C)C)CCO2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H30N2O2/c1-15(2)22-9-10-24-18(14-22)12-19(23)21-20(7-8-20)13-17-6-4-5-16(3)11-17/h4-6,11,15,18H,7-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: QSJZALHMYDZQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-[1-(3-methylbenzyl)cyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.845925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7792383
• LogD (pH = 7.4): 2.4487188
• Log P: 2.8524375
• 摩尔折射率: 96.9127 cm^3
• 极化性: 38.004833 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6