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

• ChemBase编号: 775489
• 分子式: C25H29NO3S
• 平均质量: 423.56766
• 单一同位素质量: 423.18681479
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)CC1CCCC1)c1ccc(s1)C
• InChI: InChI=1S/C25H29NO3S/c1-3-4-12-28-22-16-20(23-10-9-18(2)30-23)15-21-17-26(11-13-29-25(21)22)24(27)14-19-7-5-6-8-19/h1,9-10,15-16,19H,4-8,11-14,17H2,2H3
• InChIKey: XGUXKPJPIGLSAQ-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-cyclopentylethan-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-cyclopentylethanone
• 别名: 9-(3-butyn-1-yloxy)-4-(cyclopentylacetyl)-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): 5.0991826
• LogD (pH = 7.4): 5.099183
• Log P: 5.099183
• 摩尔折射率: 120.4232 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: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7