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

• ChemBase编号: 672698
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1cccs1
• InChI: InChI=1S/C24H23N3O4S/c1-30-20-14-17(21-6-3-11-32-21)12-18-15-26(9-10-31-22(18)20)23(28)16-4-2-5-19(13-16)27-8-7-25-24(27)29/h2-6,11-14H,7-10,15H2,1H3,(H,25,29)
• InChIKey: LKTMJVPXOSTQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[9-methoxy-7-(thiophen-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-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[9-methoxy-7-(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): 2.7535992
• LogD (pH = 7.4): 2.7535994
• Log P: 2.7535994
• 摩尔折射率: 122.1092 cm^3
• 极化性: 47.47289 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: 3.74
• LOG S: -6.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3