N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide

• ChemBase编号: 843742
• 分子式: C27H41N3O5
• 平均质量: 487.63154
• 单一同位素质量: 487.30462143
• SMILES: N(C(=O)C1CCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCC1N(CCC1)C)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)C2CCC2)cc(c1OCCC1CCCN1C)OC
• InChI: InChI=1S/C27H41N3O5/c1-29-14-7-10-21(29)12-15-35-25-23(33-2)16-19(17-24(25)34-3)18-30(27(32)20-8-6-9-20)22-11-4-5-13-28-26(22)31/h16-17,20-22H,4-15,18H2,1-3H3,(H,28,31)/t21?,22-/m0/s1
• InChIKey: JZXCFQALKWZHJX-KEKNWZKVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(1-methyl-2-pyrrolidinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.794877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8924302
• LogD (pH = 7.4): 0.6007132
• Log P: 2.394096
• 摩尔折射率: 135.0482 cm^3
• 极化性: 52.80045 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.8
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8