1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 863598
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(N1CCCC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-7-6-17-8-13-25(14-9-18(17)15-20)22(26)21(24-11-2-3-12-24)19-5-4-10-23-16-19/h4-7,10,15-16,21H,2-3,8-9,11-14H2,1H3
• InChIKey: ZOGTYKLJUJFNOH-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 7-methoxy-3-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35863212
• LogD (pH = 7.4): 1.9868745
• Log P: 2.3284683
• 摩尔折射率: 106.5707 cm^3
• 极化性: 41.227665 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4