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

• ChemBase编号: 537516
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(onc1CC)CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1onc(n1)CC)c1cccs1
• InChI: InChI=1S/C19H21N3O3S/c1-3-17-20-18(25-21-17)12-22-6-7-24-19-14(11-22)9-13(10-15(19)23-2)16-5-4-8-26-16/h4-5,8-10H,3,6-7,11-12H2,1-2H3
• InChIKey: BEZQWADDEKRSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-ethyl-1,2,4-oxadiazol-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): 3.219945
• LogD (pH = 7.4): 3.5045474
• Log P: 3.509705
• 摩尔折射率: 101.3912 cm^3
• 极化性: 39.58958 Å^3
• 极化表面积: 60.62 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: 3.28
• LOG S: -3.7
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5