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

• ChemBase编号: 333664
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCCc1sccc1)C)ccc(c2)C
• Canonical SMILES: O=C(CCCc1cccs1)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H28N2O2S/c1-16-8-9-20-18(13-16)15-23(14-17(2)25-20)11-10-22-21(24)7-3-5-19-6-4-12-26-19/h4,6,8-9,12-13,17H,3,5,7,10-11,14-15H2,1-2H3,(H,22,24)
• InChIKey: DAWIKZCTEMPYIY-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-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(thiophen-2-yl)butanamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.740012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2850554
• LogD (pH = 7.4): 3.875916
• Log P: 4.173664
• 摩尔折射率: 106.9163 cm^3
• 极化性: 41.42877 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7