4-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 370866
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1Cc2c(O1)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H27NO6/c1-30-22-9-8-17(13-23(22)31-2)19-12-20-16-28(10-11-33-26(20)24(15-19)32-3)27(29)25-14-18-6-4-5-7-21(18)34-25/h4-9,12-13,15,25H,10-11,14,16H2,1-3H3
• InChIKey: ZTNPHIZGCMXTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.631568
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7553008
• LogD (pH = 7.4): 3.7553008
• Log P: 3.7553008
• 摩尔折射率: 126.9089 cm^3
• 极化性: 50.562744 Å^3
• 极化表面积: 66.46 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: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.1
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 2