4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 852434
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ncnn1CC)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-3-23-18(20-13-21-23)12-22-6-7-25-19-15(11-22)9-14(10-16(19)24-2)17-5-4-8-26-17/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3
• InChIKey: UMFQWKAWVPBHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(2-thienyl)-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): 2.5434566
• LogD (pH = 7.4): 2.7446606
• Log P: 2.7479365
• 摩尔折射率: 114.3499 cm^3
• 极化性: 40.40139 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.37
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5