3-(4-methylphenyl)-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 549404
• 分子式: C30H30N2O3S
• 平均质量: 498.6358
• 单一同位素质量: 498.19771383
• SMILES: c12c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C30H30N2O3S/c1-22-6-8-23(9-7-22)10-11-29(33)32-14-16-35-30-26(21-32)18-25(24-4-2-13-31-20-24)19-28(30)34-15-12-27-5-3-17-36-27/h2-9,13,17-20H,10-12,14-16,21H2,1H3
• InChIKey: ZUHDYLSNHYOVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-[7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(4-methylphenyl)propanoyl]-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-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): 5.7432284
• LogD (pH = 7.4): 5.8017545
• Log P: 5.802568
• 摩尔折射率: 143.5406 cm^3
• 极化性: 56.4724 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.45
• LOG S: -7.53
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8