1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 684886
• 分子式: C22H29N3O3S2
• 平均质量: 447.61396
• 单一同位素质量: 447.1650338
• SMILES: s1c(nnc1C)SCC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CSc1nnc(s1)C)C1CCCCC1
• InChI: InChI=1S/C22H29N3O3S2/c1-15-23-24-22(30-15)29-14-20(26)25-10-11-28-19-9-8-17(12-18(19)13-25)21(27-2)16-6-4-3-5-7-16/h8-9,12,16,21H,3-7,10-11,13-14H2,1-2H3
• InChIKey: IOOVXNRJFCISPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.686638
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4359844
• LogD (pH = 7.4): 3.4359868
• Log P: 3.4359868
• 摩尔折射率: 121.999 cm^3
• 极化性: 46.7551 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.13
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5