3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 450472
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]c(c1)N)c1ccc(s1)C
• InChI: InChI=1S/C19H20N4O3S/c1-11-3-4-16(27-11)12-7-13-10-23(19(24)14-9-17(20)22-21-14)5-6-26-18(13)15(8-12)25-2/h3-4,7-9H,5-6,10H2,1-2H3,(H3,20,21,22)
• InChIKey: RLQFUDJMDJKDHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.632082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5294101
• LogD (pH = 7.4): 2.5292284
• Log P: 2.5294774
• 摩尔折射率: 104.8513 cm^3
• 极化性: 40.069336 Å^3
• 极化表面积: 93.47 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.98
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 3