1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 576286
• 分子式: C22H25NO3S
• 平均质量: 383.5038
• 单一同位素质量: 383.15551467
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1ccc(s1)C
• InChI: InChI=1S/C22H25NO3S/c1-5-6-10-25-19-13-17(20-8-7-16(4)27-20)12-18-14-23(22(24)15(2)3)9-11-26-21(18)19/h1,7-8,12-13,15H,6,9-11,14H2,2-4H3
• InChIKey: QVLWGCUKNCGWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[9-(but-3-yn-1-yloxy)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 9-(3-butyn-1-yloxy)-4-isobutyryl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.48517
• LogD (pH = 7.4): 4.48517
• Log P: 4.48517
• 摩尔折射率: 108.4483 cm^3
• 极化性: 42.67515 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5