N,N-dimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase编号: 623094
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(N1C(CC(=O)NCCc2ncccc2)COCC1)N(C)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)N(C)C)NCCc1ccccn1
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16(22)20-9-10-23-12-14(20)11-15(21)18-8-6-13-5-3-4-7-17-13/h3-5,7,14H,6,8-12H2,1-2H3,(H,18,21)
• InChIKey: DEBMNPOWHSRYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N,N-dimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• 别名: N,N-dimethyl-3-(2-oxo-2-{[2-(2-pyridinyl)ethyl]amino}ethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.515138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7148455
• LogD (pH = 7.4): -0.671433
• Log P: -0.6708482
• 摩尔折射率: 85.6099 cm^3
• 极化性: 33.23929 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.74
• LOG S: -0.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5