9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 741820
• 分子式: C26H25N3O3S2
• 平均质量: 491.625
• 单一同位素质量: 491.13373368
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)c1ccccn1
• InChI: InChI=1S/C26H25N3O3S2/c1-17-6-7-24(34-17)19-13-20-15-29(26(30)21-5-3-4-9-27-21)10-12-32-25(20)22(14-19)31-11-8-23-18(2)28-16-33-23/h3-7,9,13-14,16H,8,10-12,15H2,1-2H3
• InChIKey: QNVNMLAXKGGZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-(2-pyridinylcarbonyl)-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): 4.681722
• LogD (pH = 7.4): 4.6829767
• Log P: 4.6829925
• 摩尔折射率: 134.1153 cm^3
• 极化性: 52.09976 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -7.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6