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

• ChemBase编号: 555719
• 分子式: C28H32N4O5S
• 平均质量: 536.64248
• 单一同位素质量: 536.20934114
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2cnccc2)C)C)cc(c1)NCc1cc2c(OCCO2)cc1)N1CCCC1
• Canonical SMILES: CN(C(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N1CCCC1)C(c1cccnc1)C
• InChI: InChI=1S/C28H32N4O5S/c1-20(22-6-5-9-29-19-22)31(2)28(33)23-15-24(17-25(16-23)38(34,35)32-10-3-4-11-32)30-18-21-7-8-26-27(14-21)37-13-12-36-26/h5-9,14-17,19-20,30H,3-4,10-13,18H2,1-2H3
• InChIKey: ZJRTUGURIGYXLR-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-methyl-N-[1-(pyridin-3-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-methyl-N-[1-(pyridin-3-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-methyl-N-[1-(3-pyridinyl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 17.82498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2952304
• LogD (pH = 7.4): 2.36322
• Log P: 2.3641782
• 摩尔折射率: 147.0604 cm^3
• 极化性: 56.190174 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.68
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7