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

• ChemBase编号: 433640
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1cc2nccnc2cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)nccn2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N5O2/c1-16-13-28-17(2)24(29-16)19-11-20-15-30(8-9-32-25(20)23(12-19)31-3)14-18-4-5-21-22(10-18)27-7-6-26-21/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: RTEQCFGYUGGVKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.07
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.66636115
• LogD (pH = 7.4): 2.1378117
• Log P: 2.338552
• 摩尔折射率: 121.1965 cm^3
• 极化性: 49.73134 Å^3
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7