1-(4-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 533510
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O)c1ccc(s1)C
• InChI: InChI=1S/C26H27N3O4S/c1-17-3-8-23(34-17)19-14-20-16-28(11-12-33-25(20)22(15-19)32-2)24(30)13-18-4-6-21(7-5-18)29-10-9-27-26(29)31/h3-8,14-15H,9-13,16H2,1-2H3,(H,27,31)
• InChIKey: ZVEZUZFPKRVFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3796256
• LogD (pH = 7.4): 3.3796256
• Log P: 3.3796256
• 摩尔折射率: 131.2169 cm^3
• 极化性: 51.28508 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4