7-(1-benzothiophen-3-yl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 430482
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)C2OCCC2)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1csc2c1cccc2
• InChI: InChI=1S/C23H23NO4S/c1-26-20-12-15(18-14-29-21-7-3-2-5-17(18)21)11-16-13-24(8-10-28-22(16)20)23(25)19-6-4-9-27-19/h2-3,5,7,11-12,14,19H,4,6,8-10,13H2,1H3
• InChIKey: PCHJEOZOKBOOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-methoxy-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6215518
• LogD (pH = 7.4): 3.6215518
• Log P: 3.6215518
• 摩尔折射率: 112.0453 cm^3
• 极化性: 45.807938 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.05
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2