4-(4-chloro-1H-pyrazole-3-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 787833
• 分子式: C18H16ClN3O3S
• 平均质量: 389.85594
• 单一同位素质量: 389.06009007
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sccc4)c3)OC)OCC2)c(c[nH]n1)Cl
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]cc1Cl)c1cccs1
• InChI: InChI=1S/C18H16ClN3O3S/c1-24-14-8-11(15-3-2-6-26-15)7-12-10-22(4-5-25-17(12)14)18(23)16-13(19)9-20-21-16/h2-3,6-9H,4-5,10H2,1H3,(H,20,21)
• InChIKey: JTNAZWDJIYRYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 10.084573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2272847
• LogD (pH = 7.4): 3.226406
• Log P: 3.2272964
• 摩尔折射率: 100.6461 cm^3
• 极化性: 39.108276 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.44
• LOG S: -4.13
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3