(2E)-3-(4-methoxyphenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one

• ChemBase编号: 513603
• 分子式: C30H32N2O5
• 平均质量: 500.58548
• 单一同位素质量: 500.23112213
• SMILES: c12c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCCN(C(=O)/C=C/c2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C30H32N2O5/c1-34-26-10-7-22(8-11-26)9-12-29(33)32-14-16-36-30-25(20-32)17-24(23-5-4-13-31-19-23)18-28(30)37-21-27-6-2-3-15-35-27/h4-5,7-13,17-19,27H,2-3,6,14-16,20-21H2,1H3/b12-9+
• InChIKey: ZKGNNNMHHPSZHK-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• 别名: 4-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0898027
• LogD (pH = 7.4): 4.1483274
• Log P: 4.149141
• 摩尔折射率: 142.5437 cm^3
• 极化性: 56.213047 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.8
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6