N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 754914
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H32N4O3/c34-28-11-10-25(31-28)20-33(18-22-12-15-30-16-13-22)29(35)14-17-32-19-24-8-4-5-9-26(24)36-27(21-32)23-6-2-1-3-7-23/h1-9,12-13,15-16,25,27H,10-11,14,17-21H2,(H,31,34)/t25-,27?/m0/s1
• InChIKey: OMRPRUFTLSVHTA-PVCWFJFTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.920948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51286656
• LogD (pH = 7.4): 1.322299
• Log P: 2.5405257
• 摩尔折射率: 138.1921 cm^3
• 极化性: 53.868553 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8