N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide

• ChemBase编号: 383150
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1ccc(SC)cc1)C)ccc(c2)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H26N2O2S/c1-15-4-9-20-18(12-15)14-23(13-16(2)25-20)11-10-22-21(24)17-5-7-19(26-3)8-6-17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: JWRDACJTLRYQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(methylsulfanyl)benzamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.868404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.269113
• LogD (pH = 7.4): 3.7870796
• Log P: 4.019697
• 摩尔折射率: 109.3779 cm^3
• 极化性: 41.927483 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4