10-methoxy-5-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 384003
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(onc1COc1ccccc1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-25-18-10-5-7-16-13-24(11-6-12-26-21(16)18)14-20-22-19(23-28-20)15-27-17-8-3-2-4-9-17/h2-5,7-10H,6,11-15H2,1H3
• InChIKey: JXNLOOMKTSIEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5046747
• LogD (pH = 7.4): 3.1083112
• Log P: 3.125345
• 摩尔折射率: 105.5657 cm^3
• 极化性: 40.34687 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.13
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5