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

• ChemBase编号: 726883
• 分子式: C24H23NO5S
• 平均质量: 437.50812
• 单一同位素质量: 437.12969384
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(s1)C
• InChI: InChI=1S/C24H23NO5S/c1-15-3-6-22(31-15)17-11-18-13-25(7-8-28-24(18)21(12-17)27-2)23(26)10-16-4-5-19-20(9-16)30-14-29-19/h3-6,9,11-12H,7-8,10,13-14H2,1-2H3
• InChIKey: GXISOMJCIIJSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.182477
• LogD (pH = 7.4): 4.182477
• Log P: 4.182477
• 摩尔折射率: 117.4005 cm^3
• 极化性: 46.62314 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.91
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3