3-(1,3-benzothiazol-2-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide

• ChemBase编号: 843899
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H27N3O2S/c31-26(14-15-27-29-22-11-5-7-13-25(22)33-27)28-16-17-30-18-21-10-4-6-12-23(21)32-24(19-30)20-8-2-1-3-9-20/h1-13,24H,14-19H2,(H,28,31)
• InChIKey: CVGQSUHWESBASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]propanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.49087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6215308
• LogD (pH = 7.4): 4.2842097
• Log P: 4.6762943
• 摩尔折射率: 130.5903 cm^3
• 极化性: 52.24025 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7