1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one

• ChemBase编号: 602031
• 分子式: C22H23NO4S
• 平均质量: 397.48732
• 单一同位素质量: 397.13477922
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C3)C(=O)COC)csc2c1cccc2
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCC)c1csc2c1cccc2
• InChI: InChI=1S/C22H23NO4S/c1-3-26-19-11-15(18-14-28-20-7-5-4-6-17(18)20)10-16-12-23(21(24)13-25-2)8-9-27-22(16)19/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3
• InChIKey: PZMMSLRAHPARSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-(methoxyacetyl)-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): 3.360606
• LogD (pH = 7.4): 3.360606
• Log P: 3.360606
• 摩尔折射率: 109.5076 cm^3
• 极化性: 44.696754 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.11
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2