N'-methyl-N'-phenyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}ethanediamide

• ChemBase编号: 688281
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N(c1ccccc1)C)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)C(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-14(2)21-11-12-24-16(13-21)9-10-19-17(22)18(23)20(3)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,22)
• InChIKey: QXPSOPORJZNRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N'-phenyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}ethanediamide
• IUPAC传统名: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-N'-methyl-N'-phenylethanediamide
• 别名: N'-[2-(4-isopropylmorpholin-2-yl)ethyl]-N-methyl-N-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 12.923695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0836592
• LogD (pH = 7.4): 0.6348915
• Log P: 1.1446037
• 摩尔折射率: 93.3473 cm^3
• 极化性: 36.325047 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6