N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 724615
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2Cc3c(OCC2)cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O4/c1-14-8-17(27-22-14)9-16-12-25-13-18(16)21-20(24)11-23-6-7-26-19-5-3-2-4-15(19)10-23/h2-5,8,16,18H,6-7,9-13H2,1H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: OFRBGHSVUNGSMF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-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-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.449861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.049778525
• LogD (pH = 7.4): 0.6745655
• Log P: 0.6990949
• 摩尔折射率: 100.6859 cm^3
• 极化性: 38.751705 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5