3-(2-methoxyphenyl)-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: 401616
• 分子式: C30H32N2O4S2
• 平均质量: 548.71608
• 单一同位素质量: 548.18034951
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C
• InChI: InChI=1S/C30H32N2O4S2/c1-20-8-10-28(38-20)23-16-24-18-32(29(33)11-9-22-6-4-5-7-25(22)34-3)13-15-36-30(24)26(17-23)35-14-12-27-21(2)31-19-37-27/h4-8,10,16-17,19H,9,11-15,18H2,1-3H3
• InChIKey: RNCJNAHOEOMTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)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): 5.7806225
• LogD (pH = 7.4): 5.781862
• Log P: 5.7818775
• 摩尔折射率: 151.7598 cm^3
• 极化性: 59.404064 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.82
• LOG S: -8.08
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8