1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one

• ChemBase编号: 412159
• 分子式: C28H28N2O3S2
• 平均质量: 504.66352
• 单一同位素质量: 504.15413477
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C28H28N2O3S2/c1-19-8-9-26(35-19)22-15-23-17-30(27(31)14-21-6-4-3-5-7-21)11-13-33-28(23)24(16-22)32-12-10-25-20(2)29-18-34-25/h3-9,15-16,18H,10-14,17H2,1-2H3
• InChIKey: PEXZLWVPKMHHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-phenylethanone
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-(phenylacetyl)-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): 5.493725
• LogD (pH = 7.4): 5.494964
• Log P: 5.4949803
• 摩尔折射率: 140.6956 cm^3
• 极化性: 55.042812 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.54
• LOG S: -7.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7