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

• ChemBase编号: 336617
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1cnccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccnc1)c1ccc(s1)C
• InChI: InChI=1S/C21H22N2O2S/c1-15-5-6-20(26-15)17-10-18-14-23(13-16-4-3-7-22-12-16)8-9-25-21(18)19(11-17)24-2/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: PXZVIASDFFRRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6888769
• LogD (pH = 7.4): 3.9081404
• Log P: 4.00481
• 摩尔折射率: 105.0962 cm^3
• 极化性: 41.748928 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.09
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3