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

• ChemBase编号: 653028
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(CC1)(CN1CCOCC1)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-16-5-4-6-17(13-16)18(22(2)3)19(24)21-14-20(7-8-20)15-23-9-11-25-12-10-23/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,21,24)
• InChIKey: LAZMCVMSBKPOST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4703941
• LogD (pH = 7.4): 1.4735101
• Log P: 1.9027901
• 摩尔折射率: 101.1068 cm^3
• 极化性: 39.52685 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7