8-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 408326
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H22N2O5/c1-12-14-5-4-13(24-3)10-15(14)25-16(12)17(22)21-8-6-19(7-9-21)11-20(2)18(23)26-19/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: RRDUWLIOOXNCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3313483
• LogD (pH = 7.4): 1.3313483
• Log P: 1.3313483
• 摩尔折射率: 94.4193 cm^3
• 极化性: 37.032745 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 2