[4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 707239
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C21H21NO5/c1-13-17-5-4-16(25-2)10-19(17)27-20(13)21(24)22-7-8-26-18-6-3-14(12-23)9-15(18)11-22/h3-6,9-10,23H,7-8,11-12H2,1-2H3
• InChIKey: JFBWVMYFTQQWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: {4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.33404
• LogD (pH = 7.4): 2.33404
• Log P: 2.33404
• 摩尔折射率: 101.0755 cm^3
• 极化性: 39.34497 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3