9-methoxy-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 365800
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cnc(nc1)OC)c1ccc(s1)C
• InChI: InChI=1S/C21H23N3O3S/c1-14-4-5-19(28-14)16-8-17-13-24(6-7-27-20(17)18(9-16)25-2)12-15-10-22-21(26-3)23-11-15/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: JSKBNVIWRHSMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methyl-2-thienyl)-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): 3.0661747
• LogD (pH = 7.4): 3.795219
• Log P: 3.8200867
• 摩尔折射率: 110.3266 cm^3
• 极化性: 43.368305 Å^3
• 极化表面积: 56.71 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: 2.76
• LOG S: -3.45
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5