[(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase编号: 467394
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: c1(cc(no1)CN(Cc1cc(c(cc1)OC)Cl)C)C1CC1
• Canonical SMILES: COc1ccc(cc1Cl)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H19ClN2O2/c1-19(9-11-3-6-15(20-2)14(17)7-11)10-13-8-16(21-18-13)12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3
• InChIKey: QGTOAKOPVJCEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: (3-chloro-4-methoxybenzyl)[(5-cyclopropylisoxazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0970123
• LogD (pH = 7.4): 3.1011212
• Log P: 3.1548371
• 摩尔折射率: 83.7442 cm^3
• 极化性: 32.080334 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.18
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6