N,2-dimethyl-2-{N-methyl-1-[2-(morpholin-4-yl)phenyl]formamido}propanamide

• ChemBase编号: 846710
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1ccccc1N1CCOCC1)C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,16(22)18-3)19(4)15(21)13-7-5-6-8-14(13)20-9-11-23-12-10-20/h5-8H,9-12H2,1-4H3,(H,18,22)
• InChIKey: LYTFLDNVKGRJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-{N-methyl-1-[2-(morpholin-4-yl)phenyl]formamido}propanamide
• IUPAC传统名: N,2-dimethyl-2-{N-methyl-1-[2-(morpholin-4-yl)phenyl]formamido}propanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-N-methyl-2-morpholin-4-ylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.501107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0570283
• LogD (pH = 7.4): 1.0570285
• Log P: 1.0570285
• 摩尔折射率: 90.4436 cm^3
• 极化性: 33.905006 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4