4-(2-methyl-1,3-thiazole-4-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 697650
• 分子式: C26H31N3O3S2
• 平均质量: 497.67264
• 单一同位素质量: 497.18068387
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1csc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C26H31N3O3S2/c1-17-6-7-24(34-17)20-11-21-14-29(26(30)22-16-33-18(2)27-22)9-10-31-25(21)23(12-20)32-15-19-5-4-8-28(3)13-19/h6-7,11-12,16,19H,4-5,8-10,13-15H2,1-3H3
• InChIKey: YYEQJXAYXMKZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.1642812
• LogD (pH = 7.4): 2.8255427
• Log P: 4.2757497
• 摩尔折射率: 137.0296 cm^3
• 极化性: 53.49953 Å^3
• 极化表面积: 54.9 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: 5.06
• LOG S: -6.36
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5