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

• ChemBase编号: 860387
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCCC#C)c1ccc(s1)C
• InChI: InChI=1S/C26H32N2O4S/c1-4-6-14-31-23-17-20(24-8-7-19(3)33-24)16-21-18-28(13-15-32-25(21)23)22-9-11-27(12-10-22)26(29)30-5-2/h1,7-8,16-17,22H,5-6,9-15,18H2,2-3H3
• InChIKey: IURBOETZHGHFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3882911
• LogD (pH = 7.4): 3.9631314
• Log P: 4.244553
• 摩尔折射率: 131.0702 cm^3
• 极化性: 51.531338 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.45
• LOG S: -7.24
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6