N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 582588
• 分子式: C24H27N3O3S2
• 平均质量: 469.61948
• 单一同位素质量: 469.14938374
• SMILES: c1(nc(cs1)C)SCC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CSc2scc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H27N3O3S2/c1-17-15-31-24(26-17)32-16-23(28)25-11-12-27-13-18-7-3-5-9-20(18)30-22(14-27)19-8-4-6-10-21(19)29-2/h3-10,15,22H,11-14,16H2,1-2H3,(H,25,28)
• InChIKey: MOLYAJKIOVSZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.98607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2265306
• LogD (pH = 7.4): 3.5646343
• Log P: 3.6997492
• 摩尔折射率: 128.9131 cm^3
• 极化性: 50.21209 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7