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

• ChemBase编号: 540784
• 分子式: C23H22ClNO4S
• 平均质量: 443.94308
• 单一同位素质量: 443.09580687
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCc1cscc1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO4S/c1-27-14-22(26)25-6-7-28-23-19(12-25)9-18(17-3-2-4-20(24)10-17)11-21(23)29-13-16-5-8-30-15-16/h2-5,8-11,15H,6-7,12-14H2,1H3
• InChIKey: FCBFFJHQZZPJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 7-(3-chlorophenyl)-4-(methoxyacetyl)-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.236733
• LogD (pH = 7.4): 4.236733
• Log P: 4.236733
• 摩尔折射率: 117.9421 cm^3
• 极化性: 46.788162 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.01
• LOG S: -4.94
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5