4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 793941
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)C
• InChI: InChI=1S/C26H33N3O3S/c1-18-7-8-25(33-18)20-12-21-15-29(16-22-14-28(3)27-19(22)2)9-11-31-26(21)24(13-20)32-17-23-6-4-5-10-30-23/h7-8,12-14,23H,4-6,9-11,15-17H2,1-3H3
• InChIKey: XOFWUWBNBALROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 3.2398558
• LogD (pH = 7.4): 4.5277443
• Log P: 4.6448703
• 摩尔折射率: 143.6037 cm^3
• 极化性: 52.134296 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.01
• LOG S: -6.23
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6