N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 507627
• 分子式: C28H30ClN5O4
• 平均质量: 536.0219
• 单一同位素质量: 535.19863215
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C28H30ClN5O4/c1-34(16-19-17-37-13-14-38-19)27-21(8-10-22(33-27)20-5-3-4-6-25(20)36-2)28(35)30-12-11-26-31-23-9-7-18(29)15-24(23)32-26/h3-10,15,19H,11-14,16-17H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: RDXIHRNRFUDIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.703312
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9650247
• LogD (pH = 7.4): 4.1245723
• Log P: 4.127042
• 摩尔折射率: 145.9882 cm^3
• 极化性: 58.03594 Å^3
• 极化表面积: 101.6 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: 2
• Log P: 4.4
• LOG S: -6.86
• 极化表面积: 101.6 Å^2
• 可自由旋转的化学键: 8