2-(1H-imidazol-1-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase编号: 411235
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C16H19N3O3/c1-21-14-5-2-4-13-10-19(7-3-9-22-16(13)14)15(20)11-18-8-6-17-12-18/h2,4-6,8,12H,3,7,9-11H2,1H3
• InChIKey: XVWADUPJONUNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• 别名: 5-(1H-imidazol-1-ylacetyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029400047
• LogD (pH = 7.4): 0.43503344
• Log P: 0.49441007
• 摩尔折射率: 82.0451 cm^3
• 极化性: 31.474321 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.47
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3