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

• ChemBase编号: 853168
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H23NO4S/c1-26-20-5-3-4-17(12-20)18-11-19-14-24(22(25)10-16-6-9-29-15-16)7-8-28-23(19)21(13-18)27-2/h3-6,9,11-13,15H,7-8,10,14H2,1-2H3
• InChIKey: JCEXRQGHJDOWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7590053
• LogD (pH = 7.4): 3.7590053
• Log P: 3.7590053
• 摩尔折射率: 113.2564 cm^3
• 极化性: 44.905193 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: 3.86
• LOG S: -4.56
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3