4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 605566
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OCC1COCC1)OCCN(C2)Cc1cocc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)Cc1cocc1
• InChI: InChI=1S/C26H29NO4/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-6-9-28-16-20)8-11-30-26(23)25(13-22)31-18-21-7-10-29-17-21/h2-6,9,12-13,16,21H,7-8,10-11,14-15,17-18H2,1H3
• InChIKey: MXPOINPTOZSLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-furylmethyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 2.9551237
• LogD (pH = 7.4): 4.3241673
• Log P: 4.4719152
• 摩尔折射率: 121.4552 cm^3
• 极化性: 48.18984 Å^3
• 极化表面积: 44.07 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.02
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 6