4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 455136
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N2O5/c1-15-10-17-18(27-9-8-26-17)11-16(15)19(23)22-6-7-25-14-20(24,13-22)12-21-4-2-3-5-21/h10-11,24H,2-9,12-14H2,1H3
• InChIKey: LUBSTEZTXNPHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.263958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4418871
• LogD (pH = 7.4): -0.88755006
• Log P: 0.7971675
• 摩尔折射率: 101.4151 cm^3
• 极化性: 39.071514 Å^3

Provided by Chembridge

• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.3