4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 459159
• 分子式: C25H28N2O4S2
• 平均质量: 484.63082
• 单一同位素质量: 484.14904939
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H28N2O4S2/c1-16-6-7-23(33-16)18-11-19-13-27(25(28)21-15-32-17(2)26-21)8-10-30-24(19)22(12-18)31-14-20-5-3-4-9-29-20/h6-7,11-12,15,20H,3-5,8-10,13-14H2,1-2H3
• InChIKey: GAVWAYCASOYSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 4.6099405
• LogD (pH = 7.4): 4.6099434
• Log P: 4.6099434
• 摩尔折射率: 129.715 cm^3
• 极化性: 50.838512 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.99
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5