1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 488254
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C22H25NO4/c1-4-5-9-21(24)23-10-11-27-22-18(15-23)12-17(14-20(22)26-3)16-7-6-8-19(13-16)25-2/h4,6-8,12-14H,1,5,9-11,15H2,2-3H3
• InChIKey: OSYNBCRWEUZYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4299085
• LogD (pH = 7.4): 3.4299088
• Log P: 3.4299088
• 摩尔折射率: 105.3017 cm^3
• 极化性: 41.95962 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.78
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4