3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 703320
• 分子式: C25H29N5O5S
• 平均质量: 511.59326
• 单一同位素质量: 511.18894005
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1cc2c(OCCO2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C25H29N5O5S/c31-25(27-6-10-29-9-5-26-18-29)20-14-21(16-22(15-20)36(32,33)30-7-1-2-8-30)28-17-19-3-4-23-24(13-19)35-12-11-34-23/h3-5,9,13-16,18,28H,1-2,6-8,10-12,17H2,(H,27,31)
• InChIKey: RABBHKKVWWEECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.107906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5922418
• LogD (pH = 7.4): 1.0566658
• Log P: 1.1240532
• 摩尔折射率: 137.2297 cm^3
• 极化性: 52.101322 Å^3
• 极化表面积: 114.79 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: 8
• 质子供体: 2
• Log P: 2.29
• LOG S: -6.12
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 8