1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 451078
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O2/c1-22(14-16-5-9-21-10-6-16)15-20(24)23-11-7-17-3-4-19(25-2)13-18(17)8-12-23/h3-6,9-10,13H,7-8,11-12,14-15H2,1-2H3
• InChIKey: FJTJFBLALUYORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33921885
• LogD (pH = 7.4): 1.6017528
• Log P: 1.7107146
• 摩尔折射率: 99.2844 cm^3
• 极化性: 38.274055 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5