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

• ChemBase编号: 386732
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nocc1)C(N(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-15(18-7-10-26-20-18)21(2)13-16-3-5-17(6-4-16)25-14-19(23)22-8-11-24-12-9-22/h3-7,10,15H,8-9,11-14H2,1-2H3
• InChIKey: VIFDRXNBOGQVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: (1-isoxazol-3-ylethyl)methyl[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]amine

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): -0.08728436
• LogD (pH = 7.4): 1.2581258
• Log P: 1.3961183
• 摩尔折射率: 97.8649 cm^3
• 极化性: 37.711796 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: 1.26
• LOG S: -2.9
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7