N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 847637
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Nc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H23N3O3S/c1-20-18(23)15-4-2-5-16(10-15)21-19(24)22(11-14-7-9-26-13-14)12-17-6-3-8-25-17/h2,4-5,7,9-10,13,17H,3,6,8,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: BKWAQMXTGAPLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-methyl-3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-methyl-3-({[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.011175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.322583
• LogD (pH = 7.4): 2.3225822
• Log P: 2.3225832
• 摩尔折射率: 103.3393 cm^3
• 极化性: 38.46359 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6