12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 422549
• 分子式: C26H29N3O3S2
• 平均质量: 495.65676
• 单一同位素质量: 495.1650338
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sccc2)cccc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccs1)C
• InChI: InChI=1S/C26H29N3O3S2/c1-18-16-21(30)25(26(31)28-11-9-27(10-12-28)13-14-32-2)20-17-24(23-8-5-15-33-23)34-22-7-4-3-6-19(22)29(18)20/h3-8,15-16,24H,9-14,17H2,1-2H3
• InChIKey: HWPRIEMBGOPSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 12-[4-(2-methoxyethyl)piperazine-1-carbonyl]-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-11-methyl-6-(2-thienyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6691353
• LogD (pH = 7.4): 3.4509761
• Log P: 3.4799383
• 摩尔折射率: 142.0861 cm^3
• 极化性: 53.0526 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.22
• LOG S: -3.55
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4