10-methoxy-5-[(1-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 609395
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(n(cnc1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cncn1C
• InChI: InChI=1S/C16H21N3O2/c1-18-12-17-9-14(18)11-19-7-4-8-21-16-13(10-19)5-3-6-15(16)20-2/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3
• InChIKey: AIWULWMFYXMJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.11
• 极化表面积: 39.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28264424
• LogD (pH = 7.4): 1.0162084
• Log P: 1.2374151
• 摩尔折射率: 82.7651 cm^3
• 极化性: 31.690378 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3