3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase编号: 481732
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C25H26N2O4S/c28-25(8-6-18-5-7-22-23(13-18)30-17-29-22)26-10-11-27-14-19-3-1-2-4-21(19)31-24(15-27)20-9-12-32-16-20/h1-5,7,9,12-13,16,24H,6,8,10-11,14-15,17H2,(H,26,28)
• InChIKey: FXBAAWCHYWAOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.239341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.422031
• LogD (pH = 7.4): 3.8809712
• Log P: 4.0741334
• 摩尔折射率: 122.9669 cm^3
• 极化性: 48.040356 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7