10-methoxy-5-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 403779
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)ON=C(C1)CCc1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-27-20-10-5-9-18-16-25(13-6-14-28-22(18)20)23(26)21-15-19(24-29-21)12-11-17-7-3-2-4-8-17/h2-5,7-10,21H,6,11-16H2,1H3
• InChIKey: ZVBYKHQVOGHUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 15.3508005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3332186
• LogD (pH = 7.4): 3.3388133
• Log P: 3.338885
• 摩尔折射率: 109.8429 cm^3
• 极化性: 42.626423 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.42
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4