1-(azocan-1-yl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 629353
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(=O)N2CCCCCCC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-13-21(14-17-8-9-18(24-2)12-19(17)25-16)15-20(23)22-10-6-4-3-5-7-11-22/h8-9,12,16H,3-7,10-11,13-15H2,1-2H3
• InChIKey: GCNHVUYPSKASRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-(azocan-1-yl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[2-(1-azocanyl)-2-oxoethyl]-8-methoxy-2-methyl-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): 1.6539476
• LogD (pH = 7.4): 2.6497374
• Log P: 2.7022464
• 摩尔折射率: 99.0211 cm^3
• 极化性: 38.734734 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -1.76
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2