3-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 534162
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CNC(=O)CCN2CCOCC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(CCN1CCOCC1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-18(8-10-22-11-13-24-14-12-22)21-15-16-5-4-9-20-19(16)25-17-6-2-1-3-7-17/h1-7,9H,8,10-15H2,(H,21,23)
• InChIKey: OXVCJZCLADVGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• 别名: 3-(4-morpholinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.105072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010648631
• LogD (pH = 7.4): 1.4955899
• Log P: 1.7049439
• 摩尔折射率: 95.5755 cm^3
• 极化性: 37.187984 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.11
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7