1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 609121
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)C(=O)CCC=C)csc2c1cccc2
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H27NO4S/c1-2-3-8-25(28)27-10-12-30-26-19(15-27)13-18(14-23(26)31-20-9-11-29-16-20)22-17-32-24-7-5-4-6-21(22)24/h2,4-7,13-14,17,20H,1,3,8-12,15-16H2
• InChIKey: HNNODYHRTBGTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(1-benzothien-3-yl)-4-(4-pentenoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.32
• 极化表面积: 48.0 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.364831
• LogD (pH = 7.4): 4.364831
• Log P: 4.364831
• 摩尔折射率: 125.7887 cm^3
• 极化性: 51.102013 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6