4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 672938
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc(OC)ccc2)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H28N2O3/c1-26-20-4-2-3-14(11-20)8-18-12-21(27-23-18)22(25)24-13-17-6-15-5-16(7-17)10-19(24)9-15/h2-4,11,15-17,19,21H,5-10,12-13H2,1H3
• InChIKey: RZAZUKOOJXAERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: 4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: 4-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 15.350494
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2325509
• LogD (pH = 7.4): 3.2400067
• Log P: 3.2401025
• 摩尔折射率: 102.3189 cm^3
• 极化性: 40.182648 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.76
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3