6-methoxy-3-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 373801
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-17-5-4-16(26-3)12-18(17)27-19(15)20(25)22-13-21(6-7-21)14-24-10-8-23(2)9-11-24/h4-5,12H,6-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: IEXUUMXOLUMSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.107807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81446826
• LogD (pH = 7.4): 0.957223
• Log P: 1.9161099
• 摩尔折射率: 106.1478 cm^3
• 极化性: 41.837734 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6