1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 552650
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-17-4-3-16(27-2)13-18(17)28-20(14)21(26)24-9-5-15(6-10-24)23-11-7-19(25)22-8-12-23/h3-4,13,15H,5-12H2,1-2H3,(H,22,25)
• InChIKey: IFMUZHRBRPSPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,4-diazepan-5-one
• 别名: 1-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.992071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3263988
• LogD (pH = 7.4): -0.6186337
• Log P: 0.6931236
• 摩尔折射率: 106.1378 cm^3
• 极化性: 41.52459 Å^3
• 极化表面积: 75.02 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: -0.34
• LOG S: -3.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3