1-(4-chlorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 538475
• 分子式: C30H34ClN3O4
• 平均质量: 536.06166
• 单一同位素质量: 535.22378426
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)N2CCOCC2)CC2OCCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1(CC1)c1ccc(cc1)Cl)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C30H34ClN3O4/c1-36-25-9-4-21-17-22(28(32-27(21)18-25)33-12-15-37-16-13-33)19-34(20-26-3-2-14-38-26)29(35)30(10-11-30)23-5-7-24(31)8-6-23/h4-9,17-18,26H,2-3,10-16,19-20H2,1H3
• InChIKey: ITGQTSAABBDMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.638659
• LogD (pH = 7.4): 5.1065793
• Log P: 5.1177692
• 摩尔折射率: 148.1277 cm^3
• 极化性: 58.227703 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.45
• LOG S: -4.73
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7