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

• ChemBase编号: 780050
• 分子式: C29H31N3O4S
• 平均质量: 517.63914
• 单一同位素质量: 517.20352749
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CCn2nc(cc2C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H31N3O4S/c1-19-13-20(2)32(30-19)9-7-28(33)31-10-12-35-29-22(16-31)14-21(15-26(29)36-23-8-11-34-17-23)25-18-37-27-6-4-3-5-24(25)27/h3-6,13-15,18,23H,7-12,16-17H2,1-2H3
• InChIKey: HDPODGKAZHXCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-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-(tetrahydro-3-furanyloxy)-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): 3.746494
• LogD (pH = 7.4): 3.7494867
• Log P: 3.749525
• 摩尔折射率: 154.7586 cm^3
• 极化性: 57.572796 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.06
• LOG S: -6.75
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6