(2E)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 386434
• 分子式: C28H29NO4S
• 平均质量: 475.59916
• 单一同位素质量: 475.18172941
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCCN(C(=O)/C=C/c2sccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C)/C=C/c1cccs1
• InChI: InChI=1S/C28H29NO4S/c1-20-5-2-3-7-25(20)22-15-23-17-29(27(30)9-8-24-6-4-14-34-24)11-13-32-28(23)26(16-22)33-19-21-10-12-31-18-21/h2-9,14-16,21H,10-13,17-19H2,1H3/b9-8+
• InChIKey: WDJVNDAUHABYTJ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-[(2E)-3-(2-thienyl)-2-propenoyl]-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): 5.1064043
• LogD (pH = 7.4): 5.1064043
• Log P: 5.1064043
• 摩尔折射率: 135.9065 cm^3
• 极化性: 53.164585 Å^3
• 极化表面积: 48.0 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: 5.13
• LOG S: -6.47
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6