3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 853983
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C20H28N4O3S/c1-15-13-24(14-16-4-5-17(26-3)12-18(16)27-15)9-6-19(25)21-8-11-28-20-22-7-10-23(20)2/h4-5,7,10,12,15H,6,8-9,11,13-14H2,1-3H3,(H,21,25)
• InChIKey: GDPBBWOKKIWDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.2509775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66726923
• LogD (pH = 7.4): 1.2662842
• Log P: 1.9357883
• 摩尔折射率: 111.8557 cm^3
• 极化性: 43.343243 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7