7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 496738
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: N1(C(=O)c2ccncc2)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H24N2O5/c1-28-19-5-4-6-20(29-2)22(19)17-13-18-15-26(24(27)16-7-9-25-10-8-16)11-12-31-23(18)21(14-17)30-3/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: SKSFVSRYAGGXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-4-isonicotinoyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.620271
• LogD (pH = 7.4): 2.6230192
• Log P: 2.6230543
• 摩尔折射率: 116.4055 cm^3
• 极化性: 45.82466 Å^3
• 极化表面积: 70.12 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: 2.57
• LOG S: -3.7
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2