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

• ChemBase编号: 724358
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-5-4-17-6-9-25(10-7-18(17)15-20)22(26)21(19-3-2-8-23-16-19)24-11-13-28-14-12-24/h2-5,8,15-16,21H,6-7,9-14H2,1H3
• InChIKey: PGADOSCTCAHOJD-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-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 7-methoxy-3-[morpholin-4-yl(pyridin-3-yl)acetyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5258107
• LogD (pH = 7.4): 1.701417
• Log P: 1.7041703
• 摩尔折射率: 108.1042 cm^3
• 极化性: 41.91727 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4