3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 425379
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-25(2)21(28)14-6-7-19-18(8-14)26(3)16(12-29-19)10-20(27)22-11-15-9-17(24-23-15)13-4-5-13/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: XNNMTCLRJPEHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.611977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9749181
• LogD (pH = 7.4): 0.9750403
• Log P: 0.9750421
• 摩尔折射率: 111.1466 cm^3
• 极化性: 41.338352 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.53
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6