1-[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase编号: 393320
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: C1(=C(OCCO1)C)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C29H29NO5/c1-20-28(35-17-16-33-20)29(32)30-14-15-34-25-13-12-23(18-24(25)19-30)27(31)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,26-27,31H,14-17,19H2,1H3
• InChIKey: PIVHLWSFEHKXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC传统名: 1-[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• 别名: 1-{4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.390361
• LogD (pH = 7.4): 3.390361
• Log P: 3.3903613
• 摩尔折射率: 135.7317 cm^3
• 极化性: 51.87092 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.98
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5