methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 382671
• 分子式: C22H28N4O4S2
• 平均质量: 476.61212
• 单一同位素质量: 476.1551974
• SMILES: s1c(nnc1C)SCC(=O)N1Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C22H28N4O4S2/c1-15-23-24-22(32-15)31-14-20(27)26-9-10-30-19-7-6-16(11-17(19)13-26)12-25-8-4-3-5-18(25)21(28)29-2/h6-7,11,18H,3-5,8-10,12-14H2,1-2H3
• InChIKey: FUKUZCBFXGRDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate
• 别名: methyl 1-[(4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.686638
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9905698
• LogD (pH = 7.4): 1.9643191
• Log P: 2.0137563
• 摩尔折射率: 126.3004 cm^3
• 极化性: 48.39418 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6