4-(2,6-dimethoxybenzoyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 335884
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c(OC)cccc1OC)c1nc(C)cnc1C
• InChI: InChI=1S/C25H27N3O5/c1-15-13-26-16(2)23(27-15)17-11-18-14-28(9-10-33-24(18)21(12-17)32-5)25(29)22-19(30-3)7-6-8-20(22)31-4/h6-8,11-13H,9-10,14H2,1-5H3
• InChIKey: NFDXFMFHDBWJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxybenzoyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,6-dimethoxybenzoyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-dimethoxybenzoyl)-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0539417
• LogD (pH = 7.4): 2.0539722
• Log P: 2.0539725
• 摩尔折射率: 123.0596 cm^3
• 极化性: 48.467377 Å^3
• 极化表面积: 83.01 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: 7
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.48
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2