2-cyclopentyl-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}ethan-1-one

• ChemBase编号: 358753
• 分子式: C27H32N2O3S2
• 平均质量: 496.68458
• 单一同位素质量: 496.18543489
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C)CC1CCCC1
• InChI: InChI=1S/C27H32N2O3S2/c1-18-7-8-25(34-18)21-14-22-16-29(26(30)13-20-5-3-4-6-20)10-12-32-27(22)23(15-21)31-11-9-24-19(2)28-17-33-24/h7-8,14-15,17,20H,3-6,9-13,16H2,1-2H3
• InChIKey: BPLWSWWZAGGNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-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}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-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}ethanone
• 别名: 4-(cyclopentylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.51692
• LogD (pH = 7.4): 5.5181594
• Log P: 5.5181756
• 摩尔折射率: 137.15 cm^3
• 极化性: 53.930855 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.89
• LOG S: -7.87
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7