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

• ChemBase编号: 723539
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n1nn(c(n1)C)CCCN1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCCn1nnnc1C)c1ccc(s1)C
• InChI: InChI=1S/C20H25N5O2S/c1-14-5-6-19(28-14)16-11-17-13-24(7-4-8-25-15(2)21-22-23-25)9-10-27-20(17)18(12-16)26-3/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: VIFGIQKZLWYDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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): 0.775337
• LogD (pH = 7.4): 2.4497712
• Log P: 2.8622205
• 摩尔折射率: 123.5122 cm^3
• 极化性: 43.0667 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 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: -3.46
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6