4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 314584
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)C/C(=C/c1occc1)/C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H23NO3/c1-14(9-18-5-4-8-22-18)11-20-12-15(2)23-19-10-17(21-3)7-6-16(19)13-20/h4-10,15H,11-13H2,1-3H3/b14-9+
• InChIKey: BGJZPJMFUZHPLB-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7262024
• LogD (pH = 7.4): 3.2473314
• Log P: 3.4823468
• 摩尔折射率: 91.581 cm^3
• 极化性: 35.34257 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.63
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3