1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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: 829037
• 分子式: C27H30N4O3S2
• 平均质量: 522.6821
• 单一同位素质量: 522.17593284
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C27H30N4O3S2/c1-18-6-9-31(29-18)10-7-26(32)30-11-13-34-27-22(16-30)14-21(25-5-4-19(2)36-25)15-23(27)33-12-8-24-20(3)28-17-35-24/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3
• InChIKey: QZDBDOPXRIROMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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): 4.129128
• LogD (pH = 7.4): 4.1314287
• Log P: 4.1314583
• 摩尔折射率: 153.6669 cm^3
• 极化性: 55.466515 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.03
• LOG S: -7.58
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8