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

• ChemBase编号: 362355
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1ccc(s1)C
• InChI: InChI=1S/C25H25N3O4S/c1-16-6-7-22(33-16)18-12-19-15-27(10-11-32-23(19)21(14-18)31-2)24(29)17-4-3-5-20(13-17)28-9-8-26-25(28)30/h3-7,12-14H,8-11,15H2,1-2H3,(H,26,30)
• InChIKey: ZHVPCDGXXWLURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.39946
• LogD (pH = 7.4): 3.39946
• Log P: 3.39946
• 摩尔折射率: 127.1655 cm^3
• 极化性: 49.231167 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3