8-methoxy-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 501282
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-19-17-26(18-21-8-9-23(27-2)16-24(21)28-19)22-11-14-25(15-12-22)13-10-20-6-4-3-5-7-20/h3-9,16,19,22H,10-15,17-18H2,1-2H3
• InChIKey: WETVPBSEEVUGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-[1-(2-phenylethyl)-4-piperidinyl]-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): -0.770564
• LogD (pH = 7.4): 1.7152395
• Log P: 3.8842907
• 摩尔折射率: 114.7956 cm^3
• 极化性: 44.919044 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.19
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4