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

• ChemBase编号: 640478
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCCC#C)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C23H24N2O2S/c1-3-4-11-26-21-14-18(22-8-7-17(2)28-22)13-19-15-25(10-12-27-23(19)21)16-20-6-5-9-24-20/h1,5-9,13-14,24H,4,10-12,15-16H2,2H3
• InChIKey: KTOXCHQRNUIMGO-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-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-7-(5-methyl-2-thienyl)-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 17.217258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4498198
• LogD (pH = 7.4): 4.647858
• Log P: 4.739112
• 摩尔折射率: 114.2246 cm^3
• 极化性: 44.785503 Å^3
• 极化表面积: 37.49 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.81
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 7