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

• ChemBase编号: 401310
• 分子式: C33H38N2O5
• 平均质量: 542.66522
• 单一同位素质量: 542.27807233
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1ccc(cc1)N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C33H38N2O5/c1-37-32-19-24(8-13-31(32)40-30-20-26-5-2-3-6-27(26)21-30)22-35(23-29-7-4-16-39-29)33(36)25-9-11-28(12-10-25)34-14-17-38-18-15-34/h2-3,5-6,8-13,19,29-30H,4,7,14-18,20-23H2,1H3
• InChIKey: CJWDLZGLOZVIHP-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}-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-4-(4-morpholinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1012897
• LogD (pH = 7.4): 5.101291
• Log P: 5.101291
• 摩尔折射率: 156.574 cm^3
• 极化性: 59.658947 Å^3
• 极化表面积: 60.47 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: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.69
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8