N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 828402
• 分子式: C33H35N5O3
• 平均质量: 549.6627
• 单一同位素质量: 549.27399001
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C33H35N5O3/c1-23-19-27(26-7-3-4-8-28(26)35-23)24-11-12-31(25(20-24)21-38-15-17-40-18-16-38)41-22-33(39)34-14-13-32-36-29-9-5-6-10-30(29)37(32)2/h3-12,19-20H,13-18,21-22H2,1-2H3,(H,34,39)
• InChIKey: BDKBRKMKWRYTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.244359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4446673
• LogD (pH = 7.4): 3.8475878
• Log P: 3.9140244
• 摩尔折射率: 159.0371 cm^3
• 极化性: 65.358574 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.11
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9