3-(3,5-dimethyl-1H-pyrazol-1-yl)-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}propan-1-one

• ChemBase编号: 771467
• 分子式: C28H32N4O3S2
• 平均质量: 536.70868
• 单一同位素质量: 536.1915829
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H32N4O3S2/c1-18-13-19(2)32(30-18)9-7-27(33)31-10-12-35-28-23(16-31)14-22(26-6-5-20(3)37-26)15-24(28)34-11-8-25-21(4)29-17-36-25/h5-6,13-15,17H,7-12,16H2,1-4H3
• InChIKey: BQWQSUYULKODHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-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}propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-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}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.53
• LOG S: -8.29
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.326733
• LogD (pH = 7.4): 4.3309655
• Log P: 4.3310194
• 摩尔折射率: 158.8166 cm^3
• 极化性: 57.22744 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
• 质子受体: 5