(2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide

• ChemBase编号: 319220
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c12c(OC(CN(C1)CCNC(=O)[C@@H](NC(=O)C)CC(C)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)[C@@H](NC(=O)C)CC(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H35N3O4/c1-6-18-14-25(13-17-12-19(28-5)7-8-21(17)29-18)10-9-23-22(27)20(11-15(2)3)24-16(4)26/h7-8,12,15,18,20H,6,9-11,13-14H2,1-5H3,(H,23,27)(H,24,26)/t18?,20-/m0/s1
• InChIKey: CTJAMIRYRRMHNG-IJHRGXPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide
• IUPAC传统名: (2S)-2-acetamido-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.662491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5488204
• LogD (pH = 7.4): 1.945926
• Log P: 2.1063266
• 摩尔折射率: 112.8655 cm^3
• 极化性: 44.36155 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6