N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 484536
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-33-26(18-36-2)32-24-16-21(31-27(34)14-19-8-4-3-5-9-19)15-23(28(24)33)29(35)30-17-25-22-11-7-6-10-20(22)12-13-37-25/h3-11,15-16,25H,12-14,17-18H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: HNGCKNOHTWBKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3466616
• LogD (pH = 7.4): 3.355528
• Log P: 3.355643
• 摩尔折射率: 142.9552 cm^3
• 极化性: 54.92759 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -7.0
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7