(2S)-1-acetyl-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 379200
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H](C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)CCC1)C(=O)C
• Canonical SMILES: CCCCC1CN(CCNC(=O)[C@@H]2CCCN2C(=O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H33N3O3/c1-3-4-9-19-16-24(15-18-8-5-6-11-21(18)28-19)14-12-23-22(27)20-10-7-13-25(20)17(2)26/h5-6,8,11,19-20H,3-4,7,9-10,12-16H2,1-2H3,(H,23,27)/t19?,20-/m0/s1
• InChIKey: FVXYPRCPHVCUBD-ANYOKISRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.480796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26438066
• LogD (pH = 7.4): 1.864201
• Log P: 2.1716905
• 摩尔折射率: 109.6198 cm^3
• 极化性: 42.95236 Å^3
• 极化表面积: 61.88 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: 3.49
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5