1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 674849
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)CCn2nc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1csc2c1cccc2
• InChI: InChI=1S/C26H27N3O3S/c1-3-31-23-15-19(22-17-33-24-7-5-4-6-21(22)24)14-20-16-28(12-13-32-26(20)23)25(30)9-11-29-10-8-18(2)27-29/h4-8,10,14-15,17H,3,9,11-13,16H2,1-2H3
• InChIKey: GZFVICQRVBLQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0044703
• LogD (pH = 7.4): 4.005532
• Log P: 4.005545
• 摩尔折射率: 140.7474 cm^3
• 极化性: 52.174217 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.7
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4