1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 320805
• 分子式: C29H25ClN2O3
• 平均质量: 484.9734
• 单一同位素质量: 484.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H25ClN2O3/c30-26-10-4-9-23(16-26)24-15-25-19-32(28(33)14-21-6-2-1-3-7-21)12-13-34-29(25)27(17-24)35-20-22-8-5-11-31-18-22/h1-11,15-18H,12-14,19-20H2
• InChIKey: SIQADVGNHUSSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(3-chlorophenyl)-4-(phenylacetyl)-9-(3-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1873436
• LogD (pH = 7.4): 5.2462606
• Log P: 5.24708
• 摩尔折射率: 136.9479 cm^3
• 极化性: 54.30763 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6