1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 840746
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O3/c1-22(13-16-7-9-21-10-8-16)15-19(24)23-11-4-12-26-20-17(14-23)5-3-6-18(20)25-2/h3,5-10H,4,11-15H2,1-2H3
• InChIKey: XQFRAZCBGRTWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25811687
• LogD (pH = 7.4): 1.0040716
• Log P: 1.1129284
• 摩尔折射率: 100.5794 cm^3
• 极化性: 38.950108 Å^3
• 极化表面积: 54.9 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: 2.13
• LOG S: -2.31
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5