3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 514956
• 分子式: C30H35NO5S
• 平均质量: 521.6676
• 单一同位素质量: 521.22359423
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C30H35NO5S/c1-21-10-12-28(37-21)23-17-24-19-31(29(32)13-11-22-7-3-4-9-26(22)33-2)14-16-35-30(24)27(18-23)36-20-25-8-5-6-15-34-25/h3-4,7,9-10,12,17-18,25H,5-6,8,11,13-16,19-20H2,1-2H3
• InChIKey: HNUVGKPMWQTIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(2-methoxyphenyl)propanoyl]-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 5.7092986
• LogD (pH = 7.4): 5.7092986
• Log P: 5.7092986
• 摩尔折射率: 145.5535 cm^3
• 极化性: 57.688393 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.72
• LOG S: -7.45
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7