N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-4-methylbenzamide

• ChemBase编号: 432877
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1ccc(cc1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C28H30N4O2S/c1-18-5-7-20(8-6-18)28(33)32(24-10-11-24)15-22-13-21-9-12-25(34-4)14-26(21)30-27(22)31(3)16-23-17-35-19(2)29-23/h5-9,12-14,17,24H,10-11,15-16H2,1-4H3
• InChIKey: YYWVYRLAOXEYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-4-methylbenzamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-4-methylbenzamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.77421
• LogD (pH = 7.4): 5.2533555
• Log P: 5.2649846
• 摩尔折射率: 140.6609 cm^3
• 极化性: 54.225 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.51
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7