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

• ChemBase编号: 420334
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1noc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O3S/c1-11-4-5-16(25-11)13-8-14-10-21(18-19-12(2)24-20-18)6-7-23-17(14)15(9-13)22-3/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: NKGRWDWBJIVGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methyl-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): 3.8690047
• LogD (pH = 7.4): 3.869006
• Log P: 3.8690062
• 摩尔折射率: 98.1418 cm^3
• 极化性: 37.285133 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3