4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 330467
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)OCC3OCCCC3)OCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C26H28N2O4S/c1-18-7-8-24(33-18)26(29)28-10-12-31-25-21(16-28)13-20(19-5-4-9-27-15-19)14-23(25)32-17-22-6-2-3-11-30-22/h4-5,7-9,13-15,22H,2-3,6,10-12,16-17H2,1H3
• InChIKey: XCKGAQKUJWXCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-methylthiophene-2-carbonyl)-9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-methyl-2-thienyl)carbonyl]-7-(3-pyridinyl)-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): 4.3009586
• LogD (pH = 7.4): 4.3594832
• Log P: 4.3602967
• 摩尔折射率: 128.281 cm^3
• 极化性: 50.386513 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: 4.41
• LOG S: -5.16
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5