N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 833468
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)CN2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O2/c25-19(12-23-9-10-26-18-4-2-1-3-15(18)11-23)22-16-5-7-17(8-6-16)24-13-20-21-14-24/h1-4,13-14,16-17H,5-12H2,(H,22,25)/t16-,17-
• InChIKey: IYVQAYXRKIIXHG-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.090219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3669189
• LogD (pH = 7.4): 0.4931923
• Log P: 0.5292924
• 摩尔折射率: 100.4465 cm^3
• 极化性: 37.994083 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4