2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 329801
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(onc(c1)C)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-15-11-18(26-20-15)13-21(2)12-16-3-5-17(6-4-16)25-14-19(23)22-7-9-24-10-8-22/h3-6,11H,7-10,12-14H2,1-2H3
• InChIKey: IVWAJZPDQVMWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1252198
• LogD (pH = 7.4): 0.48170277
• Log P: 0.7972535
• 摩尔折射率: 98.3622 cm^3
• 极化性: 37.634155 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7