1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 540327
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H25N3O3/c25-15-16-5-6-19-18(12-16)14-24(10-11-27-19)21(26)20(23-8-1-2-9-23)17-4-3-7-22-13-17/h3-7,12-13,20,25H,1-2,8-11,14-15H2
• InChIKey: WXJGNQUKSNTTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: {4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6403398
• LogD (pH = 7.4): 0.8489241
• Log P: 1.0610439
• 摩尔折射率: 103.353 cm^3
• 极化性: 39.998302 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.87
• LOG S: -1.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4