({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 748327
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(nocc1)C(N(Cc1c(c(OC)ccc1)OCCN1CCOCC1)C)C
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C20H29N3O4/c1-16(18-7-11-27-21-18)22(2)15-17-5-4-6-19(24-3)20(17)26-14-10-23-8-12-25-13-9-23/h4-7,11,16H,8-10,12-15H2,1-3H3
• InChIKey: XABHSLDLTOAEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.53149104
• LogD (pH = 7.4): 2.0816073
• Log P: 2.1386988
• 摩尔折射率: 104.647 cm^3
• 极化性: 40.533455 Å^3
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.47
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 9