N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 503106
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C32H33N3O4/c1-37-31-18-23(9-14-30(31)39-29-19-25-6-2-3-7-26(25)20-29)21-34(22-28-8-4-17-38-28)32(36)24-10-12-27(13-11-24)35-16-5-15-33-35/h2-3,5-7,9-16,18,28-29H,4,8,17,19-22H2,1H3
• InChIKey: IDDGWUCNXVTDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.297509
• LogD (pH = 7.4): 5.2975655
• Log P: 5.2975664
• 摩尔折射率: 151.4326 cm^3
• 极化性: 58.27056 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.69
• LOG S: -7.73
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8