9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 676558
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C(C)C
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(C)C)c1ccc(s1)C
• InChI: InChI=1S/C21H25NO2S/c1-5-6-10-23-19-13-17(20-8-7-16(4)25-20)12-18-14-22(15(2)3)9-11-24-21(18)19/h1,7-8,12-13,15H,6,9-11,14H2,2-4H3
• InChIKey: OCAJLBCWHLCQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-isopropyl-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-isopropyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5979254
• LogD (pH = 7.4): 4.3058653
• Log P: 4.7881365
• 摩尔折射率: 104.1431 cm^3
• 极化性: 41.17261 Å^3

Provided by Chembridge

• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.29