4-(cyclohex-3-ene-1-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 571827
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: N1(C(=O)C2CC=CCC2)Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2)C1CCC=CC1
• InChI: InChI=1S/C24H28N2O2S/c27-24(19-4-2-1-3-5-19)26-11-12-28-22-7-6-18(14-21(22)17-26)15-25-10-8-23-20(16-25)9-13-29-23/h1-2,6-7,9,13-14,19H,3-5,8,10-12,15-17H2
• InChIKey: SZWLXCZYJQNUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-ene-1-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-ene-1-carbonyl)-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylcarbonyl)-7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9632171
• LogD (pH = 7.4): 3.6793654
• Log P: 4.182561
• 摩尔折射率: 119.1501 cm^3
• 极化性: 45.24479 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3