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

• ChemBase编号: 586240
• 分子式: C20H19NO3S
• 平均质量: 353.43476
• 单一同位素质量: 353.10856447
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)C(=O)C)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C)c1csc2c1cccc2
• InChI: InChI=1S/C20H19NO3S/c1-13(22)21-7-8-24-20-15(11-21)9-14(10-18(20)23-2)17-12-25-19-6-4-3-5-16(17)19/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: TUYVCLYFKPANJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(1-benzothien-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1779196
• LogD (pH = 7.4): 3.1779196
• Log P: 3.1779196
• 摩尔折射率: 98.3056 cm^3
• 极化性: 40.334347 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.82
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1