6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 591171
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1=NNC(=O)CC1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O4S/c1-12-3-5-17(28-12)13-9-14-11-23(7-8-27-19(14)16(10-13)26-2)20(25)15-4-6-18(24)22-21-15/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,22,24)
• InChIKey: IZEDBUBGRHKSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4855437
• LogD (pH = 7.4): 2.4855218
• Log P: 2.485544
• 摩尔折射率: 105.4303 cm^3
• 极化性: 41.32109 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.6
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3