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

• ChemBase编号: 764857
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NCCN2Cc3c(OC(C2)c2ccccc2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H29N3O3/c32-27-14-7-16-31(27)24-12-6-11-22(18-24)28(33)29-15-17-30-19-23-10-4-5-13-25(23)34-26(20-30)21-8-2-1-3-9-21/h1-6,8-13,18,26H,7,14-17,19-20H2,(H,29,33)
• InChIKey: XZTYQRAWUBAUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6509075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6588646
• LogD (pH = 7.4): 3.262604
• Log P: 3.5745032
• 摩尔折射率: 132.316 cm^3
• 极化性: 50.857315 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6