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

• ChemBase编号: 540153
• 分子式: C32H32N4O3S
• 平均质量: 552.68648
• 单一同位素质量: 552.2195119
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)CCn2nc(cc2C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C32H32N4O3S/c1-22-17-23(2)36(34-22)13-10-31(37)35-14-16-39-32-25(20-35)18-24(28-21-40-30-9-4-3-8-27(28)30)19-29(32)38-15-11-26-7-5-6-12-33-26/h3-9,12,17-19,21H,10-11,13-16,20H2,1-2H3
• InChIKey: FJGICJMKLNUELI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4826055
• LogD (pH = 7.4): 4.670536
• Log P: 4.673584
• 摩尔折射率: 167.7814 cm^3
• 极化性: 62.561092 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.92
• LOG S: -8.72
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8