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

• ChemBase编号: 332384
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)CCc2c[nH]nc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1c[nH]nc1)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-25-17-10-15(18-3-2-8-27-18)9-16-13-23(6-7-26-20(16)17)19(24)5-4-14-11-21-22-12-14/h2-3,8-12H,4-7,13H2,1H3,(H,21,22)
• InChIKey: SPUPBIVLWSEVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6619925
• LogD (pH = 7.4): 2.6621335
• Log P: 2.6621354
• 摩尔折射率: 104.8657 cm^3
• 极化性: 41.049282 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5