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

• ChemBase编号: 407031
• 分子式: C24H29NO3S
• 平均质量: 411.55696
• 单一同位素质量: 411.18681479
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)C(=O)C(CC)CC)c1ccc(s1)C
• InChI: InChI=1S/C24H29NO3S/c1-5-8-12-27-21-15-19(22-10-9-17(4)29-22)14-20-16-25(11-13-28-23(20)21)24(26)18(6-2)7-3/h1,9-10,14-15,18H,6-8,11-13,16H2,2-4H3
• InChIKey: LDQATDGLVMTEPV-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-ethylbutan-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-ethylbutan-1-one
• 别名: 9-(3-butyn-1-yloxy)-4-(2-ethylbutanoyl)-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): 5.374307
• LogD (pH = 7.4): 5.374307
• Log P: 5.374307
• 摩尔折射率: 117.6503 cm^3
• 极化性: 46.3613 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.39
• LOG S: -6.51
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6