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}propan-1-one

• ChemBase编号: 854935
• 分子式: C23H26N2O3S2
• 平均质量: 442.59414
• 单一同位素质量: 442.1384847
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C
• InChI: InChI=1S/C23H26N2O3S2/c1-4-22(26)25-8-10-28-23-18(13-25)11-17(21-6-5-15(2)30-21)12-19(23)27-9-7-20-16(3)24-14-29-20/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: WJNGKTNEOLJGEK-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}propan-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}propan-1-one
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-propionyl-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): 4.359921
• LogD (pH = 7.4): 4.3611603
• Log P: 4.361176
• 摩尔折射率: 120.6006 cm^3
• 极化性: 47.296864 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.12
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5