1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 756230
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C22H25N3O3S/c1-15-6-8-25(23-15)9-7-21(26)24-10-11-28-22-18(14-24)12-17(13-19(22)27-3)20-5-4-16(2)29-20/h4-6,8,12-13H,7,9-11,14H2,1-3H3
• InChIKey: FMIJVUDTLKVUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 9-methoxy-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-7-(5-methyl-2-thienyl)-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): 3.1946466
• LogD (pH = 7.4): 3.1957078
• Log P: 3.1957214
• 摩尔折射率: 124.6049 cm^3
• 极化性: 44.570156 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.47
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4