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

• ChemBase编号: 704315
• 分子式: C22H23NO3S
• 平均质量: 381.48792
• 单一同位素质量: 381.1398646
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)C(C)C)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C22H23NO3S/c1-14(2)22(24)23-8-9-26-21-16(12-23)10-15(11-19(21)25-3)18-13-27-20-7-5-4-6-17(18)20/h4-7,10-11,13-14H,8-9,12H2,1-3H3
• InChIKey: PXICRLRKYYOJRQ-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]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-isobutyryl-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): 4.4214416
• LogD (pH = 7.4): 4.4214416
• Log P: 4.4214416
• 摩尔折射率: 107.507 cm^3
• 极化性: 44.025192 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.02
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1