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

• ChemBase编号: 761929
• 分子式: C28H29N3O4S
• 平均质量: 503.61256
• 单一同位素质量: 503.18787742
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CCn2nc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)CCn1ccc(n1)C
• InChI: InChI=1S/C28H29N3O4S/c1-19-6-9-31(29-19)10-7-27(32)30-11-13-34-28-21(16-30)14-20(15-25(28)35-22-8-12-33-17-22)24-18-36-26-5-3-2-4-23(24)26/h2-6,9,14-15,18,22H,7-8,10-13,16-17H2,1H3
• InChIKey: ZHGANWDDUAVVAB-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-methyl-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-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[3-(3-methyl-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): 3.548889
• LogD (pH = 7.4): 3.5499501
• Log P: 3.5499637
• 摩尔折射率: 149.6089 cm^3
• 极化性: 55.809372 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: 4.56
• LOG S: -6.04
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6