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

• ChemBase编号: 598208
• 分子式: C25H29NO3S
• 平均质量: 423.56766
• 单一同位素质量: 423.18681479
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1ccc(s1)C
• InChI: InChI=1S/C25H29NO3S/c1-3-4-13-28-22-16-20(23-11-10-18(2)30-23)15-21-17-26(12-14-29-24(21)22)25(27)19-8-6-5-7-9-19/h1,10-11,15-16,19H,4-9,12-14,17H2,2H3
• InChIKey: LTIVLXXLDAQVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-(cyclohexylcarbonyl)-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): 5.3551497
• LogD (pH = 7.4): 5.35515
• Log P: 5.35515
• 摩尔折射率: 120.4491 cm^3
• 极化性: 47.473103 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.52
• LOG S: -6.82
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6