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

• ChemBase编号: 406959
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c(s1)cccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N3O2S/c1-16-13-26-17(2)24(27-16)19-10-20-14-28(8-9-30-25(20)22(12-19)29-3)15-21-11-18-6-4-5-7-23(18)31-21/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: LHUKDUXKEIXLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-benzothiophen-2-ylmethyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1-benzothien-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8531005
• LogD (pH = 7.4): 3.5544577
• Log P: 4.0211835
• 摩尔折射率: 122.9283 cm^3
• 极化性: 50.17109 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.37
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3