7-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 346961
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)CN(Cc1cccc(n1)C)CC(O2)c1ccsc1
• InChI: InChI=1S/C21H22N2OS/c1-15-6-7-20-18(10-15)11-23(12-19-5-3-4-16(2)22-19)13-21(24-20)17-8-9-25-14-17/h3-10,14,21H,11-13H2,1-2H3
• InChIKey: DLAJATNQNMJPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-4-[(6-methyl-2-pyridinyl)methyl]-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0603733
• LogD (pH = 7.4): 4.2848973
• Log P: 4.3831925
• 摩尔折射率: 102.0497 cm^3
• 极化性: 39.632626 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3